(2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride

C17H20ClN5OS — CID 67060418

IUPAC(2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride
SMILESCl.N#Cc1ncccc1N1CC[C@H](N[C@@H](Cc2cccs2)C(N)=O)C1
InChIInChI=1S/C17H19N5OS.ClH/c18-10-15-16(4-1-6-20-15)22-7-5-12(11-22)21-14(17(19)23)9-13-3-2-8-24-13;/h1-4,6,8,12,14,21H,5,7,9,11H2,(H2,19,23);1H/t12-,14-;/m0./s1
InChIKeyCTTNWQAZPMBGSW-KYSPHBLOSA-N
MW377.90 g/mol
LogP1.70
Rot. Bonds6

About (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride

(2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride (PubChem CID 67060418) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride
PubChem CID67060418
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name(2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride
SMILESCl.N#Cc1ncccc1N1CC[C@H](N[C@@H](Cc2cccs2)C(N)=O)C1
InChIInChI=1S/C17H19N5OS.ClH/c18-10-15-16(4-1-6-20-15)22-7-5-12(11-22)21-14(17(19)23)9-13-3-2-8-24-13;/h1-4,6,8,12,14,21H,5,7,9,11H2,(H2,19,23);1H/t12-,14-;/m0./s1
InChIKeyCTTNWQAZPMBGSW-KYSPHBLOSA-N
XLogP1.70
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride (CID 67060418) is (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride is Cl.N#Cc1ncccc1N1CC[C@H](N[C@@H](Cc2cccs2)C(N)=O)C1.
What is the InChIKey of (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride?
The InChIKey is CTTNWQAZPMBGSW-KYSPHBLOSA-N. The full InChI is InChI=1S/C17H19N5OS.ClH/c18-10-15-16(4-1-6-20-15)22-7-5-12(11-22)21-14(17(19)23)9-13-3-2-8-24-13;/h1-4,6,8,12,14,21H,5,7,9,11H2,(H2,19,23);1H/t12-,14-;/m0./s1.
What are the key properties of (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride?
(2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride has a molecular weight of 377.90 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(2-cyano-3-pyridinyl)pyrrolidin-3-yl]amino]-3-thiophen-2-ylpropanamide;hydrochloride is sourced from PubChem (CID 67060418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).