6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C28H29N7O2 — CID 118206042

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C28H29N7O2/c1-18(2)33-23-14-25(35-12-8-20-13-19(15-29)16-32-26(20)35)31-17-22(23)27(36)34-21-6-9-28(37,10-7-21)24-5-3-4-11-30-24/h3-5,8,11-14,16-18,21,37H,6-7,9-10H2,1-2H3,(H,31,33)(H,34,36)
InChIKeyAYMXJIYSYPKLOI-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.07
Rot. Bonds6

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118206042) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID118206042
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C28H29N7O2/c1-18(2)33-23-14-25(35-12-8-20-13-19(15-29)16-32-26(20)35)31-17-22(23)27(36)34-21-6-9-28(37,10-7-21)24-5-3-4-11-30-24/h3-5,8,11-14,16-18,21,37H,6-7,9-10H2,1-2H3,(H,31,33)(H,34,36)
InChIKeyAYMXJIYSYPKLOI-UHFFFAOYSA-N
XLogP4.07
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 118206042) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC1CCC(O)(c2ccccn2)CC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is AYMXJIYSYPKLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-18(2)33-23-14-25(35-12-8-20-13-19(15-29)16-32-26(20)35)31-17-22(23)27(36)34-21-6-9-28(37,10-7-21)24-5-3-4-11-30-24/h3-5,8,11-14,16-18,21,37H,6-7,9-10H2,1-2H3,(H,31,33)(H,34,36).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-pyridin-2-ylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).