1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate

C25H21F4N7O4 — CID 67539333

IUPAC1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate
SMILESO=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CCOC1)Oc1cnc2nc[nH]c2c1
InChIInChI=1S/C25H21F4N7O4/c26-14-1-4-19(18(7-14)25(27,28)29)35-16-3-2-15(30-10-16)9-32-22(37)24(5-6-39-12-24)36-23(38)40-17-8-20-21(31-11-17)34-13-33-20/h1-4,7-8,10-11,13,35H,5-6,9,12H2,(H,32,37)(H,36,38)(H,31,33,34)/t24-/m0/s1
InChIKeyFMQRMUCXUZEQMX-DEOSSOPVSA-N
MW559.48 g/mol
LogP3.82
Rot. Bonds7

About 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate

1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate (PubChem CID 67539333) has the molecular formula C25H21F4N7O4 and a molecular weight of 559.48 g/mol. Its IUPAC name is 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Name1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate
PubChem CID67539333
Molecular FormulaC25H21F4N7O4
Molecular Weight559.48 g/mol
Exact Mass559.16
IUPAC Name1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate
SMILESO=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CCOC1)Oc1cnc2nc[nH]c2c1
InChIInChI=1S/C25H21F4N7O4/c26-14-1-4-19(18(7-14)25(27,28)29)35-16-3-2-15(30-10-16)9-32-22(37)24(5-6-39-12-24)36-23(38)40-17-8-20-21(31-11-17)34-13-33-20/h1-4,7-8,10-11,13,35H,5-6,9,12H2,(H,32,37)(H,36,38)(H,31,33,34)/t24-/m0/s1
InChIKeyFMQRMUCXUZEQMX-DEOSSOPVSA-N
XLogP3.82
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate?
The IUPAC name of 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate (CID 67539333) is 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate.
What is the SMILES notation for 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate?
The canonical SMILES for 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate is O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CCOC1)Oc1cnc2nc[nH]c2c1.
What is the InChIKey of 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate?
The InChIKey is FMQRMUCXUZEQMX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F4N7O4/c26-14-1-4-19(18(7-14)25(27,28)29)35-16-3-2-15(30-10-16)9-32-22(37)24(5-6-39-12-24)36-23(38)40-17-8-20-21(31-11-17)34-13-33-20/h1-4,7-8,10-11,13,35H,5-6,9,12H2,(H,32,37)(H,36,38)(H,31,33,34)/t24-/m0/s1.
What are the key properties of 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate?
1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate has a molecular weight of 559.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 67539333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).