tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate

C30H29ClF2N4O2 — CID 67270739

IUPACtert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(F)cc3F)c3ccnc(-c4ccccc4Cl)c3n2)CC1
InChIInChI=1S/C30H29ClF2N4O2/c1-30(2,3)39-29(38)37-14-11-19(12-15-37)35-26-17-23(20-9-8-18(32)16-25(20)33)21-10-13-34-27(28(21)36-26)22-6-4-5-7-24(22)31/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,35,36)
InChIKeyFSMKBKMQNVUMDM-UHFFFAOYSA-N
MW551.04 g/mol
LogP7.71
Rot. Bonds4

About tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 67270739) has the molecular formula C30H29ClF2N4O2 and a molecular weight of 551.04 g/mol. Its IUPAC name is tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate
PubChem CID67270739
Molecular FormulaC30H29ClF2N4O2
Molecular Weight551.04 g/mol
Exact Mass550.19
IUPAC Nametert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(F)cc3F)c3ccnc(-c4ccccc4Cl)c3n2)CC1
InChIInChI=1S/C30H29ClF2N4O2/c1-30(2,3)39-29(38)37-14-11-19(12-15-37)35-26-17-23(20-9-8-18(32)16-25(20)33)21-10-13-34-27(28(21)36-26)22-6-4-5-7-24(22)31/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,35,36)
InChIKeyFSMKBKMQNVUMDM-UHFFFAOYSA-N
XLogP7.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate (CID 67270739) is tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(F)cc3F)c3ccnc(-c4ccccc4Cl)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FSMKBKMQNVUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O2/c1-30(2,3)39-29(38)37-14-11-19(12-15-37)35-26-17-23(20-9-8-18(32)16-25(20)33)21-10-13-34-27(28(21)36-26)22-6-4-5-7-24(22)31/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 551.04 g/mol, XLogP of 7.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67270739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).