tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

C32H38F3N5O5 — CID 176621701

IUPACtert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC[C@@H](Nc1ccnc2cnc(C3(O)CCN(C(=O)[C@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C32H38F3N5O5/c1-18(20-6-5-7-21(27(20)33)28(34)35)38-23-8-11-36-24-16-37-26(15-22(23)24)32(44)9-12-39(13-10-32)29(42)25-14-19(41)17-40(25)30(43)45-31(2,3)4/h5-8,11,15-16,18-19,25,28,41,44H,9-10,12-14,17H2,1-4H3,(H,36,38)/t18-,19-,25-/m1/s1
InChIKeyOEUXQGKPVDRFJM-MPCDZSKCSA-N
MW629.68 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 176621701) has the molecular formula C32H38F3N5O5 and a molecular weight of 629.68 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID176621701
Molecular FormulaC32H38F3N5O5
Molecular Weight629.68 g/mol
Exact Mass629.28
IUPAC Nametert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC[C@@H](Nc1ccnc2cnc(C3(O)CCN(C(=O)[C@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C32H38F3N5O5/c1-18(20-6-5-7-21(27(20)33)28(34)35)38-23-8-11-36-24-16-37-26(15-22(23)24)32(44)9-12-39(13-10-32)29(42)25-14-19(41)17-40(25)30(43)45-31(2,3)4/h5-8,11,15-16,18-19,25,28,41,44H,9-10,12-14,17H2,1-4H3,(H,36,38)/t18-,19-,25-/m1/s1
InChIKeyOEUXQGKPVDRFJM-MPCDZSKCSA-N
XLogP5.06
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171571887
(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 171658375
tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 175516921
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
CID 175866639
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
CID 167185172
tert-butyl (2S,4R)-4-hydroxy-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 685563
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68811255
tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 170263821
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
CID 164596864
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (CID 176621701) is tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is C[C@@H](Nc1ccnc2cnc(C3(O)CCN(C(=O)[C@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OEUXQGKPVDRFJM-MPCDZSKCSA-N. The full InChI is InChI=1S/C32H38F3N5O5/c1-18(20-6-5-7-21(27(20)33)28(34)35)38-23-8-11-36-24-16-37-26(15-22(23)24)32(44)9-12-39(13-10-32)29(42)25-14-19(41)17-40(25)30(43)45-31(2,3)4/h5-8,11,15-16,18-19,25,28,41,44H,9-10,12-14,17H2,1-4H3,(H,36,38)/t18-,19-,25-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 629.68 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-naphthyridin-6-yl]-4-hydroxypiperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 176621701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).