5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide

C22H21F2N7O2 — CID 70000499

IUPAC5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1C(=O)Nc1ccc(F)cn1)c1ncc(C2CNCCCN2)cn1
InChIInChI=1S/C22H21F2N7O2/c23-14-2-4-17(16(8-14)21(32)31-19-5-3-15(24)11-27-19)30-22(33)20-28-9-13(10-29-20)18-12-25-6-1-7-26-18/h2-5,8-11,18,25-26H,1,6-7,12H2,(H,30,33)(H,27,31,32)
InChIKeyXSXFCOLCEXMJPL-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.28
Rot. Bonds5

About 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide

5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide (PubChem CID 70000499) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide
PubChem CID70000499
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1C(=O)Nc1ccc(F)cn1)c1ncc(C2CNCCCN2)cn1
InChIInChI=1S/C22H21F2N7O2/c23-14-2-4-17(16(8-14)21(32)31-19-5-3-15(24)11-27-19)30-22(33)20-28-9-13(10-29-20)18-12-25-6-1-7-26-18/h2-5,8-11,18,25-26H,1,6-7,12H2,(H,30,33)(H,27,31,32)
InChIKeyXSXFCOLCEXMJPL-UHFFFAOYSA-N
XLogP2.28
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide
CID 21072666
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
CID 10183642
N-(5-fluoro-2-pyridinyl)piperidine-2-carboxamide
CID 119839119
N-(5-fluoro-2-pyridinyl)morpholine-2-carboxamide
CID 65480472
2-chloro-5-fluoro-N-(5-fluoro-2-pyridinyl)pyridine-3-carboxamide
CID 103893264
N-(5-fluoro-2-pyridinyl)-2-iodobenzamide
CID 62877590
3,5-diamino-N-(5-fluoro-2-pyridinyl)benzamide
CID 65482634
5-amino-2-(dimethylamino)-N-(5-fluoro-2-pyridinyl)benzamide
CID 65482639
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10279176
5-fluoro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 70670957
1-[4-fluoro-2-(1-piperidin-3-ylethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 22046262

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide (CID 70000499) is 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide is O=C(Nc1ccc(F)cc1C(=O)Nc1ccc(F)cn1)c1ncc(C2CNCCCN2)cn1.
What is the InChIKey of 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide?
The InChIKey is XSXFCOLCEXMJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c23-14-2-4-17(16(8-14)21(32)31-19-5-3-15(24)11-27-19)30-22(33)20-28-9-13(10-29-20)18-12-25-6-1-7-26-18/h2-5,8-11,18,25-26H,1,6-7,12H2,(H,30,33)(H,27,31,32).
What are the key properties of 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide?
5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-2-yl)-N-[4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 70000499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).