(3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide

C19H21N5OS — CID 97067339

IUPAC(3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
SMILESCc1[nH]nc2ncc(NC(=O)N3CC[C@H](CSc4ccccc4)C3)cc12
InChIInChI=1S/C19H21N5OS/c1-13-17-9-15(10-20-18(17)23-22-13)21-19(25)24-8-7-14(11-24)12-26-16-5-3-2-4-6-16/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,21,25)(H,20,22,23)/t14-/m0/s1
InChIKeyONDPIRUJIOZTEI-AWEZNQCLSA-N
MW367.48 g/mol
LogP3.91
Rot. Bonds4

About (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide

(3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide (PubChem CID 97067339) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
PubChem CID97067339
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
SMILESCc1[nH]nc2ncc(NC(=O)N3CC[C@H](CSc4ccccc4)C3)cc12
InChIInChI=1S/C19H21N5OS/c1-13-17-9-15(10-20-18(17)23-22-13)21-19(25)24-8-7-14(11-24)12-26-16-5-3-2-4-6-16/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,21,25)(H,20,22,23)/t14-/m0/s1
InChIKeyONDPIRUJIOZTEI-AWEZNQCLSA-N
XLogP3.91
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 86843484
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 139010453
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
(3R)-N-[(3-methyl-2-pyridinyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 95934138
1-(2,4-difluorobenzoyl)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)piperidine-4-carboxamide
CID 86843317
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145426
N-(4-hydroxycyclohexyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 111470923
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119139486
N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-(2-phenoxyethoxy)acetamide
CID 86843517

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide (CID 97067339) is (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide is Cc1[nH]nc2ncc(NC(=O)N3CC[C@H](CSc4ccccc4)C3)cc12.
What is the InChIKey of (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is ONDPIRUJIOZTEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13-17-9-15(10-20-18(17)23-22-13)21-19(25)24-8-7-14(11-24)12-26-16-5-3-2-4-6-16/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,21,25)(H,20,22,23)/t14-/m0/s1.
What are the key properties of (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
(3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 367.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97067339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).