(3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide

C19H20ClN5O2S — CID 118422235

IUPAC(3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide
SMILESCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(Cl)C4)cc23)cn1
InChIInChI=1S/C19H20ClN5O2S/c1-27-16-6-3-12(10-21-16)17-14-9-13(4-5-15(14)23-24-17)22-18(26)19(28-2)7-8-25(20)11-19/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,26)(H,23,24)/t19-/m0/s1
InChIKeyJBSJUFUBTYTFBW-IBGZPJMESA-N
MW417.92 g/mol
LogP3.53
Rot. Bonds5

About (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide

(3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide (PubChem CID 118422235) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide
PubChem CID118422235
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name(3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide
SMILESCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(Cl)C4)cc23)cn1
InChIInChI=1S/C19H20ClN5O2S/c1-27-16-6-3-12(10-21-16)17-14-9-13(4-5-15(14)23-24-17)22-18(26)19(28-2)7-8-25(20)11-19/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,26)(H,23,24)/t19-/m0/s1
InChIKeyJBSJUFUBTYTFBW-IBGZPJMESA-N
XLogP3.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide (CID 118422235) is (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide is COc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(Cl)C4)cc23)cn1.
What is the InChIKey of (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The InChIKey is JBSJUFUBTYTFBW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-27-16-6-3-12(10-21-16)17-14-9-13(4-5-15(14)23-24-17)22-18(26)19(28-2)7-8-25(20)11-19/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,26)(H,23,24)/t19-/m0/s1.
What are the key properties of (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
(3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide is sourced from PubChem (CID 118422235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).