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

C34H33FN8O — CID 136643224

IUPACN-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CN7CCCC7)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C34H33FN8O/c1-20(2)9-31(44)38-26-13-24(15-36-16-26)22-5-6-29-27(14-22)33(42-41-29)34-39-30-18-37-17-28(32(30)40-34)23-10-21(11-25(35)12-23)19-43-7-3-4-8-43/h5-6,10-18,20H,3-4,7-9,19H2,1-2H3,(H,38,44)(H,39,40)(H,41,42)
InChIKeyKQECQCKSZPENRA-UHFFFAOYSA-N
MW588.69 g/mol
LogP6.95
Rot. Bonds8

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

N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136643224) has the molecular formula C34H33FN8O and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID136643224
Molecular FormulaC34H33FN8O
Molecular Weight588.69 g/mol
Exact Mass588.28
IUPAC NameN-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CN7CCCC7)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C34H33FN8O/c1-20(2)9-31(44)38-26-13-24(15-36-16-26)22-5-6-29-27(14-22)33(42-41-29)34-39-30-18-37-17-28(32(30)40-34)23-10-21(11-25(35)12-23)19-43-7-3-4-8-43/h5-6,10-18,20H,3-4,7-9,19H2,1-2H3,(H,38,44)(H,39,40)(H,41,42)
InChIKeyKQECQCKSZPENRA-UHFFFAOYSA-N
XLogP6.95
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136643224) is N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CN7CCCC7)c6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is KQECQCKSZPENRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O/c1-20(2)9-31(44)38-26-13-24(15-36-16-26)22-5-6-29-27(14-22)33(42-41-29)34-39-30-18-37-17-28(32(30)40-34)23-10-21(11-25(35)12-23)19-43-7-3-4-8-43/h5-6,10-18,20H,3-4,7-9,19H2,1-2H3,(H,38,44)(H,39,40)(H,41,42).
What are the key properties of N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 588.69 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136643224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).