4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide

C30H31FN6O — CID 121249938

IUPAC4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(C(C)(C)NC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C30H31FN6O/c1-29(2,3)21-10-7-18(8-11-21)28(38)36-30(4,5)23-12-9-19(15-24(23)31)22-13-14-32-27-25(22)34-26(35-27)20-16-33-37(6)17-20/h7-17H,1-6H3,(H,36,38)(H,32,34,35)
InChIKeyHRQGIUBSHCZWQC-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.13
Rot. Bonds5

About 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide

4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide (PubChem CID 121249938) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide
PubChem CID121249938
Molecular FormulaC30H31FN6O
Molecular Weight510.62 g/mol
Exact Mass510.25
IUPAC Name4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(C(C)(C)NC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C30H31FN6O/c1-29(2,3)21-10-7-18(8-11-21)28(38)36-30(4,5)23-12-9-19(15-24(23)31)22-13-14-32-27-25(22)34-26(35-27)20-16-33-37(6)17-20/h7-17H,1-6H3,(H,36,38)(H,32,34,35)
InChIKeyHRQGIUBSHCZWQC-UHFFFAOYSA-N
XLogP6.13
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide (CID 121249938) is 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide is Cn1cc(-c2nc3nccc(-c4ccc(C(C)(C)NC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)cn1.
What is the InChIKey of 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide?
The InChIKey is HRQGIUBSHCZWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-29(2,3)21-10-7-18(8-11-21)28(38)36-30(4,5)23-12-9-19(15-24(23)31)22-13-14-32-27-25(22)34-26(35-27)20-16-33-37(6)17-20/h7-17H,1-6H3,(H,36,38)(H,32,34,35).
What are the key properties of 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide?
4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide has a molecular weight of 510.62 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-2-yl]benzamide is sourced from PubChem (CID 121249938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).