2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C37H46ClN7O5S — CID 139400021

IUPAC2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C37H46ClN7O5S/c1-37(2)23-28(24-40-37)13-8-18-39-31-21-29(50-25-27-11-4-3-5-12-27)22-34(41-31)51(47,48)44-36(46)30-14-15-32(42-35(30)38)45-19-16-33(43-45)49-20-17-26-9-6-7-10-26/h3-5,11-12,14-16,19,21-22,26,28,40H,6-10,13,17-18,20,23-25H2,1-2H3,(H,39,41)(H,44,46)/t28-/m0/s1
InChIKeyIWNRHJPTWAYLTM-NDEPHWFRSA-N
MW736.34 g/mol
LogP6.55
Rot. Bonds16

About 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 139400021) has the molecular formula C37H46ClN7O5S and a molecular weight of 736.34 g/mol. Its IUPAC name is 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
PubChem CID139400021
Molecular FormulaC37H46ClN7O5S
Molecular Weight736.34 g/mol
Exact Mass735.30
IUPAC Name2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C37H46ClN7O5S/c1-37(2)23-28(24-40-37)13-8-18-39-31-21-29(50-25-27-11-4-3-5-12-27)22-34(41-31)51(47,48)44-36(46)30-14-15-32(42-35(30)38)45-19-16-33(43-45)49-20-17-26-9-6-7-10-26/h3-5,11-12,14-16,19,21-22,26,28,40H,6-10,13,17-18,20,23-25H2,1-2H3,(H,39,41)(H,44,46)/t28-/m0/s1
InChIKeyIWNRHJPTWAYLTM-NDEPHWFRSA-N
XLogP6.55
TPSA149.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.34
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 139400021) is 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The InChIKey is IWNRHJPTWAYLTM-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H46ClN7O5S/c1-37(2)23-28(24-40-37)13-8-18-39-31-21-29(50-25-27-11-4-3-5-12-27)22-34(41-31)51(47,48)44-36(46)30-14-15-32(42-35(30)38)45-19-16-33(43-45)49-20-17-26-9-6-7-10-26/h3-5,11-12,14-16,19,21-22,26,28,40H,6-10,13,17-18,20,23-25H2,1-2H3,(H,39,41)(H,44,46)/t28-/m0/s1.
What are the key properties of 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 736.34 g/mol, XLogP of 6.55, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 139400021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).