1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C53H44Br2Cl2F2N12O4 — CID 175802929

IUPAC1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(-c3cnc4ccn5c(Br)c(-c6c(F)cccc6Cl)nc5c4c3)cn2)C1.O=C(CO)N1CC[C@H](n2cc(-c3cnc4ccn5c(Br)c(-c6c(F)cccc6Cl)nc5c4c3)cn2)C1
InChIInChI=1S/C28H25BrClFN6O2.C25H19BrClFN6O2/c1-28(2,3)39-27(38)35-9-7-18(15-35)37-14-17(13-33-37)16-11-19-22(32-12-16)8-10-36-25(29)24(34-26(19)36)23-20(30)5-4-6-21(23)31;26-24-23(22-18(27)2-1-3-19(22)28)31-25-17-8-14(9-29-20(17)5-7-33(24)25)15-10-30-34(11-15)16-4-6-32(12-16)21(36)13-35/h4-6,8,10-14,18H,7,9,15H2,1-3H3;1-3,5,7-11,16,35H,4,6,12-13H2/t18-;16-/m00/s1
InChIKeyPXBGDWQFFMVBHC-DWBCTQMISA-N
MW1181.72 g/mol
LogP11.88
Rot. Bonds7

About 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 175802929) has the molecular formula C53H44Br2Cl2F2N12O4 and a molecular weight of 1181.72 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID175802929
Molecular FormulaC53H44Br2Cl2F2N12O4
Molecular Weight1181.72 g/mol
Exact Mass1178.13
IUPAC Name1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(-c3cnc4ccn5c(Br)c(-c6c(F)cccc6Cl)nc5c4c3)cn2)C1.O=C(CO)N1CC[C@H](n2cc(-c3cnc4ccn5c(Br)c(-c6c(F)cccc6Cl)nc5c4c3)cn2)C1
InChIInChI=1S/C28H25BrClFN6O2.C25H19BrClFN6O2/c1-28(2,3)39-27(38)35-9-7-18(15-35)37-14-17(13-33-37)16-11-19-22(32-12-16)8-10-36-25(29)24(34-26(19)36)23-20(30)5-4-6-21(23)31;26-24-23(22-18(27)2-1-3-19(22)28)31-25-17-8-14(9-29-20(17)5-7-33(24)25)15-10-30-34(11-15)16-4-6-32(12-16)21(36)13-35/h4-6,8,10-14,18H,7,9,15H2,1-3H3;1-3,5,7-11,16,35H,4,6,12-13H2/t18-;16-/m00/s1
InChIKeyPXBGDWQFFMVBHC-DWBCTQMISA-N
XLogP11.88
TPSA166.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.72
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 90288629
(Z)-2-amino-1-[3-[4-[2-(2,6-dichlorophenyl)-3-methylimidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]azetidin-1-yl]-3-(methylamino)prop-2-en-1-one
CID 166165422
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90288181
tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 58659146
tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67520796
tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(ethoxycarbonylamino)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 71661053
1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
CID 58659171
tert-butyl 3-[4-(3H-benzimidazol-5-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 140700037
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58532272
tert-butyl 4-[4-[6-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 71661026

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 175802929) is 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2cc(-c3cnc4ccn5c(Br)c(-c6c(F)cccc6Cl)nc5c4c3)cn2)C1.O=C(CO)N1CC[C@H](n2cc(-c3cnc4ccn5c(Br)c(-c6c(F)cccc6Cl)nc5c4c3)cn2)C1.
What is the InChIKey of 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is PXBGDWQFFMVBHC-DWBCTQMISA-N. The full InChI is InChI=1S/C28H25BrClFN6O2.C25H19BrClFN6O2/c1-28(2,3)39-27(38)35-9-7-18(15-35)37-14-17(13-33-37)16-11-19-22(32-12-16)8-10-36-25(29)24(34-26(19)36)23-20(30)5-4-6-21(23)31;26-24-23(22-18(27)2-1-3-19(22)28)31-25-17-8-14(9-29-20(17)5-7-33(24)25)15-10-30-34(11-15)16-4-6-32(12-16)21(36)13-35/h4-6,8,10-14,18H,7,9,15H2,1-3H3;1-3,5,7-11,16,35H,4,6,12-13H2/t18-;16-/m00/s1.
What are the key properties of 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 1181.72 g/mol, XLogP of 11.88, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175802929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).