N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide

C26H33FN4O2 — CID 90203795

IUPACN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C26H33FN4O2/c1-17-8-9-21(14-28-17)25(32)29-24-13-23(27)12-22(19(24)3)16-30-10-11-31(18(2)15-30)26(33)20-6-4-5-7-20/h8-9,12-14,18,20H,4-7,10-11,15-16H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyMXCXNIGURPRICY-SFHVURJKSA-N
MW452.57 g/mol
LogP4.31
Rot. Bonds5

About N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide (PubChem CID 90203795) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
PubChem CID90203795
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C26H33FN4O2/c1-17-8-9-21(14-28-17)25(32)29-24-13-23(27)12-22(19(24)3)16-30-10-11-31(18(2)15-30)26(33)20-6-4-5-7-20/h8-9,12-14,18,20H,4-7,10-11,15-16H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyMXCXNIGURPRICY-SFHVURJKSA-N
XLogP4.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide (CID 90203795) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1.
What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is MXCXNIGURPRICY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-17-8-9-21(14-28-17)25(32)29-24-13-23(27)12-22(19(24)3)16-30-10-11-31(18(2)15-30)26(33)20-6-4-5-7-20/h8-9,12-14,18,20H,4-7,10-11,15-16H2,1-3H3,(H,29,32)/t18-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 90203795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).