4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide

C27H24FN5O — CID 175882837

IUPAC4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CCN1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2F)n2cnccc12
InChIInChI=1S/C27H24FN5O/c1-2-3-14-32-15-6-7-23(32)21-17-25(33-18-29-13-11-24(21)33)20-10-9-19(16-22(20)28)27(34)31-26-8-4-5-12-30-26/h4-5,8-13,16-18,23H,6-7,14-15H2,1H3,(H,30,31,34)
InChIKeyYVUWSTRSZHQOEK-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.95
Rot. Bonds5

About 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide

4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 175882837) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide
PubChem CID175882837
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CCN1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2F)n2cnccc12
InChIInChI=1S/C27H24FN5O/c1-2-3-14-32-15-6-7-23(32)21-17-25(33-18-29-13-11-24(21)33)20-10-9-19(16-22(20)28)27(34)31-26-8-4-5-12-30-26/h4-5,8-13,16-18,23H,6-7,14-15H2,1H3,(H,30,31,34)
InChIKeyYVUWSTRSZHQOEK-UHFFFAOYSA-N
XLogP4.95
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
CID 175882843
4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134264778
4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 134265178
4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
CID 134264705
3-amino-2-(1-but-2-ynylpyrrolidin-2-yl)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 175437724
2-cyclopropyl-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29133038
N-pyridin-2-yl-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 84574823
4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 142516009
3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175437713
1-methyl-N-pyridin-2-ylindazole-6-carboxamide
CID 110475569
4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135338507
1-[3-[7-(2,3-difluoro-4-pyridin-2-yloxyphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264536

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide (CID 175882837) is 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide is CC#CCN1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2F)n2cnccc12.
What is the InChIKey of 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is YVUWSTRSZHQOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-2-3-14-32-15-6-7-23(32)21-17-25(33-18-29-13-11-24(21)33)20-10-9-19(16-22(20)28)27(34)31-26-8-4-5-12-30-26/h4-5,8-13,16-18,23H,6-7,14-15H2,1H3,(H,30,31,34).
What are the key properties of 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 453.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 175882837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).