4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

C36H37FN6O2 — CID 162651189

IUPAC4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(C(=O)/C=C/CN4CCCC4)CC3)c12
InChIInChI=1S/C36H37FN6O2/c1-23-29(19-28(37)20-31(23)41-36(45)27-10-8-25(9-11-27)24-6-7-24)34-33-30(21-38-35(33)40-22-39-34)26-12-17-43(18-13-26)32(44)5-4-16-42-14-2-3-15-42/h4-5,8-12,19-22,24H,2-3,6-7,13-18H2,1H3,(H,41,45)(H,38,39,40)/b5-4+
InChIKeyZUQACMSOEMWACN-SNAWJCMRSA-N
MW604.73 g/mol
LogP6.47
Rot. Bonds8

About 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (PubChem CID 162651189) has the molecular formula C36H37FN6O2 and a molecular weight of 604.73 g/mol. Its IUPAC name is 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
PubChem CID162651189
Molecular FormulaC36H37FN6O2
Molecular Weight604.73 g/mol
Exact Mass604.30
IUPAC Name4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(C(=O)/C=C/CN4CCCC4)CC3)c12
InChIInChI=1S/C36H37FN6O2/c1-23-29(19-28(37)20-31(23)41-36(45)27-10-8-25(9-11-27)24-6-7-24)34-33-30(21-38-35(33)40-22-39-34)26-12-17-43(18-13-26)32(44)5-4-16-42-14-2-3-15-42/h4-5,8-12,19-22,24H,2-3,6-7,13-18H2,1H3,(H,41,45)(H,38,39,40)/b5-4+
InChIKeyZUQACMSOEMWACN-SNAWJCMRSA-N
XLogP6.47
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (CID 162651189) is 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The canonical SMILES for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C3CC3)cc2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(C(=O)/C=C/CN4CCCC4)CC3)c12.
What is the InChIKey of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The InChIKey is ZUQACMSOEMWACN-SNAWJCMRSA-N. The full InChI is InChI=1S/C36H37FN6O2/c1-23-29(19-28(37)20-31(23)41-36(45)27-10-8-25(9-11-27)24-6-7-24)34-33-30(21-38-35(33)40-22-39-34)26-12-17-43(18-13-26)32(44)5-4-16-42-14-2-3-15-42/h4-5,8-12,19-22,24H,2-3,6-7,13-18H2,1H3,(H,41,45)(H,38,39,40)/b5-4+.
What are the key properties of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide has a molecular weight of 604.73 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 162651189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).