N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C27H22FN7OS — CID 136935771

IUPACN-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6ccsc6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22FN7OS/c1-14(2)7-22(36)31-18-8-17(11-29-12-18)16-9-19-24(20(28)10-16)34-35-25(19)27-32-21-3-5-30-23(26(21)33-27)15-4-6-37-13-15/h3-6,8-14H,7H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyVLKJTDZYMYOXBG-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.42
Rot. Bonds6

About N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136935771) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID136935771
Molecular FormulaC27H22FN7OS
Molecular Weight511.59 g/mol
Exact Mass511.16
IUPAC NameN-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6ccsc6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22FN7OS/c1-14(2)7-22(36)31-18-8-17(11-29-12-18)16-9-19-24(20(28)10-16)34-35-25(19)27-32-21-3-5-30-23(26(21)33-27)15-4-6-37-13-15/h3-6,8-14H,7H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyVLKJTDZYMYOXBG-UHFFFAOYSA-N
XLogP6.42
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136935771) is N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6ccsc6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is VLKJTDZYMYOXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-14(2)7-22(36)31-18-8-17(11-29-12-18)16-9-19-24(20(28)10-16)34-35-25(19)27-32-21-3-5-30-23(26(21)33-27)15-4-6-37-13-15/h3-6,8-14H,7H2,1-2H3,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 511.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136935771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).