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

C25H22F4N7O3+ — CID 123480655

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

N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide (PubChem CID 123480655) has the molecular formula C25H22F4N7O3+ and a molecular weight of 544.49 g/mol. Its IUPAC name is N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide
• PubChem CID: 123480655
• Molecular Formula: C25H22F4N7O3+
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide
• SMILES: O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CCOC1)c1cnc2[nH+]c[nH]c2c1
• InChI: InChI=1S/C25H21F4N7O3/c26-15-1-4-19(18(8-15)25(27,28)29)35-17-3-2-16(30-11-17)10-32-23(38)24(5-6-39-12-24)36-22(37)14-7-20-21(31-9-14)34-13-33-20/h1-4,7-9,11,13,35H,5-6,10,12H2,(H,32,38)(H,36,37)(H,31,33,34)/p+1/t24-/m0/s1
• InChIKey: YDRAEKVWGWLUEV-DEOSSOPVSA-O
• XLogP: 2.88
• TPSA: 135.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide?

The IUPAC name of N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide (CID 123480655) is N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide.

What is the SMILES notation for N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide?

The canonical SMILES for N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide is O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CCOC1)c1cnc2[nH+]c[nH]c2c1.

What is the InChIKey of N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide?

The InChIKey is YDRAEKVWGWLUEV-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H21F4N7O3/c26-15-1-4-19(18(8-15)25(27,28)29)35-17-3-2-16(30-11-17)10-32-23(38)24(5-6-39-12-24)36-22(37)14-7-20-21(31-9-14)34-13-33-20/h1-4,7-9,11,13,35H,5-6,10,12H2,(H,32,38)(H,36,37)(H,31,33,34)/p+1/t24-/m0/s1.

What are the key properties of N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide?

N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide has a molecular weight of 544.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxamide is sourced from PubChem (CID 123480655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).