N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide

About N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide

N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide (PubChem CID 157122636) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide.

Molecular Properties

Compound Name	N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide
PubChem CID	157122636
Molecular Formula	C29H36FN5O3
Molecular Weight	521.64 g/mol
Exact Mass	521.28
IUPAC Name	N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide
SMILES	CCCCCOCCOCC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(C4=CCc5ncc(F)cc54)nc32)C1
InChI	InChI=1S/C29H36FN5O3/c1-2-3-4-12-37-13-14-38-19-27(36)33-22-6-5-7-23(16-22)35-11-10-20-17-32-28(34-29(20)35)24-8-9-26-25(24)15-21(30)18-31-26/h8,10-11,15,17-18,22-23H,2-7,9,12-14,16,19H2,1H3,(H,33,36)/t22-,23+/m1/s1
InChIKey	AIDQCYBPNHBTNM-PKTZIBPZSA-N
XLogP	4.78
TPSA	91.16 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide?

The IUPAC name of N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide (CID 157122636) is N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide.

What is the SMILES notation for N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide?

The canonical SMILES for N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide is CCCCCOCCOCC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(C4=CCc5ncc(F)cc54)nc32)C1.

What is the InChIKey of N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide?

The InChIKey is AIDQCYBPNHBTNM-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-2-3-4-12-37-13-14-38-19-27(36)33-22-6-5-7-23(16-22)35-11-10-20-17-32-28(34-29(20)35)24-8-9-26-25(24)15-21(30)18-31-26/h8,10-11,15,17-18,22-23H,2-7,9,12-14,16,19H2,1H3,(H,33,36)/t22-,23+/m1/s1.

What are the key properties of N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide?

N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide has a molecular weight of 521.64 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-(2-pentoxyethoxy)acetamide is sourced from PubChem (CID 157122636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).