N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide

C27H28FN5O3 — CID 176837596

IUPACN-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide
SMILESCc1cnc(NC(=O)C2CC2)cc1-c1cc(N2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2C)[nH]c(=O)c1
InChIInChI=1S/C27H28FN5O3/c1-16-14-29-23(30-26(35)18-3-4-18)13-22(16)20-11-24(31-25(34)12-20)33-10-9-32(15-17(33)2)27(36)19-5-7-21(28)8-6-19/h5-8,11-14,17-18H,3-4,9-10,15H2,1-2H3,(H,31,34)(H,29,30,35)/t17-/m0/s1
InChIKeyKTEOYMGNERQNEM-KRWDZBQOSA-N
MW489.55 g/mol
LogP3.58
Rot. Bonds5

About N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 176837596) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide
PubChem CID176837596
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide
SMILESCc1cnc(NC(=O)C2CC2)cc1-c1cc(N2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2C)[nH]c(=O)c1
InChIInChI=1S/C27H28FN5O3/c1-16-14-29-23(30-26(35)18-3-4-18)13-22(16)20-11-24(31-25(34)12-20)33-10-9-32(15-17(33)2)27(36)19-5-7-21(28)8-6-19/h5-8,11-14,17-18H,3-4,9-10,15H2,1-2H3,(H,31,34)(H,29,30,35)/t17-/m0/s1
InChIKeyKTEOYMGNERQNEM-KRWDZBQOSA-N
XLogP3.58
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide (CID 176837596) is N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide is Cc1cnc(NC(=O)C2CC2)cc1-c1cc(N2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2C)[nH]c(=O)c1.
What is the InChIKey of N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is KTEOYMGNERQNEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16-14-29-23(30-26(35)18-3-4-18)13-22(16)20-11-24(31-25(34)12-20)33-10-9-32(15-17(33)2)27(36)19-5-7-21(28)8-6-19/h5-8,11-14,17-18H,3-4,9-10,15H2,1-2H3,(H,31,34)(H,29,30,35)/t17-/m0/s1.
What are the key properties of N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2S)-4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]-6-oxo-1H-pyridin-4-yl]-5-methyl-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 176837596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).