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

C28H24FN7OS — CID 136600723

IUPACN-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C28H24FN7OS/c1-28(2,3)10-24(37)32-17-8-16(11-30-12-17)15-4-5-20-18(9-15)26(36-35-20)27-33-21-14-31-13-19(25(21)34-27)22-6-7-23(29)38-22/h4-9,11-14H,10H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyXXOCTCKSXMKEIJ-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.81
Rot. Bonds5

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

N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 136600723) has the molecular formula C28H24FN7OS and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
PubChem CID136600723
Molecular FormulaC28H24FN7OS
Molecular Weight525.61 g/mol
Exact Mass525.17
IUPAC NameN-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C28H24FN7OS/c1-28(2,3)10-24(37)32-17-8-16(11-30-12-17)15-4-5-20-18(9-15)26(36-35-20)27-33-21-14-31-13-19(25(21)34-27)22-6-7-23(29)38-22/h4-9,11-14H,10H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyXXOCTCKSXMKEIJ-UHFFFAOYSA-N
XLogP6.81
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 136600723) is N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The InChIKey is XXOCTCKSXMKEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7OS/c1-28(2,3)10-24(37)32-17-8-16(11-30-12-17)15-4-5-20-18(9-15)26(36-35-20)27-33-21-14-31-13-19(25(21)34-27)22-6-7-23(29)38-22/h4-9,11-14H,10H2,1-3H3,(H,32,37)(H,33,34)(H,35,36).
What are the key properties of N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 525.61 g/mol, XLogP of 6.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 136600723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).