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

C30H40ClN7O2S — CID 139428811

IUPAC2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(SNC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C30H40ClN7O2S/c1-30(2)19-22(20-33-30)9-6-16-32-24-10-5-11-27(34-24)41-37-29(39)23-12-13-25(35-28(23)31)38-17-14-26(36-38)40-18-15-21-7-3-4-8-21/h5,10-14,17,21-22,33H,3-4,6-9,15-16,18-20H2,1-2H3,(H,32,34)(H,37,39)/t22-/m0/s1
InChIKeyITEFRHYEYCBUQN-QFIPXVFZSA-N
MW598.22 g/mol
LogP6.29
Rot. Bonds13

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

2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (PubChem CID 139428811) has the molecular formula C30H40ClN7O2S and a molecular weight of 598.22 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]-2-pyridinyl]sulfanyl]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]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
PubChem CID139428811
Molecular FormulaC30H40ClN7O2S
Molecular Weight598.22 g/mol
Exact Mass597.27
IUPAC Name2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(SNC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C30H40ClN7O2S/c1-30(2)19-22(20-33-30)9-6-16-32-24-10-5-11-27(34-24)41-37-29(39)23-12-13-25(35-28(23)31)38-17-14-26(36-38)40-18-15-21-7-3-4-8-21/h5,10-14,17,21-22,33H,3-4,6-9,15-16,18-20H2,1-2H3,(H,32,34)(H,37,39)/t22-/m0/s1
InChIKeyITEFRHYEYCBUQN-QFIPXVFZSA-N
XLogP6.29
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.22
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-2-pyridinyl]sulfanyl]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]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (CID 139428811) is 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]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]-2-pyridinyl]sulfanyl]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]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cccc(SNC(=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]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The InChIKey is ITEFRHYEYCBUQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H40ClN7O2S/c1-30(2)19-22(20-33-30)9-6-16-32-24-10-5-11-27(34-24)41-37-29(39)23-12-13-25(35-28(23)31)38-17-14-26(36-38)40-18-15-21-7-3-4-8-21/h5,10-14,17,21-22,33H,3-4,6-9,15-16,18-20H2,1-2H3,(H,32,34)(H,37,39)/t22-/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]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide has a molecular weight of 598.22 g/mol, XLogP of 6.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 139428811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).