N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide

C26H30ClN5O3 — CID 118550190

IUPACN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCOC4)[C@@H](C)C3)c2C)cc1C#N
InChIInChI=1S/C26H30ClN5O3/c1-16-13-31(5-6-32(16)26(34)19-4-7-35-15-19)14-22-9-23(27)10-24(17(22)2)30-25(33)21-8-20(11-28)18(3)29-12-21/h8-10,12,16,19H,4-7,13-15H2,1-3H3,(H,30,33)/t16-,19-/m0/s1
InChIKeyLZIQBFJBWNWROB-LPHOPBHVSA-N
MW496.01 g/mol
LogP3.55
Rot. Bonds5

About N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide

N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide (PubChem CID 118550190) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
PubChem CID118550190
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCOC4)[C@@H](C)C3)c2C)cc1C#N
InChIInChI=1S/C26H30ClN5O3/c1-16-13-31(5-6-32(16)26(34)19-4-7-35-15-19)14-22-9-23(27)10-24(17(22)2)30-25(33)21-8-20(11-28)18(3)29-12-21/h8-10,12,16,19H,4-7,13-15H2,1-3H3,(H,30,33)/t16-,19-/m0/s1
InChIKeyLZIQBFJBWNWROB-LPHOPBHVSA-N
XLogP3.55
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide (CID 118550190) is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCOC4)[C@@H](C)C3)c2C)cc1C#N.
What is the InChIKey of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The InChIKey is LZIQBFJBWNWROB-LPHOPBHVSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-16-13-31(5-6-32(16)26(34)19-4-7-35-15-19)14-22-9-23(27)10-24(17(22)2)30-25(33)21-8-20(11-28)18(3)29-12-21/h8-10,12,16,19H,4-7,13-15H2,1-3H3,(H,30,33)/t16-,19-/m0/s1.
What are the key properties of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide?
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 118550190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).