5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

C26H27ClN8O4S — CID 88942540

IUPAC5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1cc2c(c(Cl)c1C(=O)N[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CCN(C(=O)c1cc3[nH]ncc3s1)C2
InChIInChI=1S/C26H27ClN8O4S/c1-14-6-15-10-34(25(39)20-7-19-21(40-20)9-31-33-19)5-3-18(15)23(27)22(14)24(38)32-16(12-36)8-29-26(30-13-28)35-4-2-17(37)11-35/h6-7,9,12,16-17,37H,2-5,8,10-11H2,1H3,(H,29,30)(H,31,33)(H,32,38)/t16-,17-/m0/s1
InChIKeyBNIFVYAMZJZOEO-IRXDYDNUSA-N
MW583.07 g/mol
LogP1.58
Rot. Bonds6

About 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 88942540) has the molecular formula C26H27ClN8O4S and a molecular weight of 583.07 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID88942540
Molecular FormulaC26H27ClN8O4S
Molecular Weight583.07 g/mol
Exact Mass582.16
IUPAC Name5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1cc2c(c(Cl)c1C(=O)N[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CCN(C(=O)c1cc3[nH]ncc3s1)C2
InChIInChI=1S/C26H27ClN8O4S/c1-14-6-15-10-34(25(39)20-7-19-21(40-20)9-31-33-19)5-3-18(15)23(27)22(14)24(38)32-16(12-36)8-29-26(30-13-28)35-4-2-17(37)11-35/h6-7,9,12,16-17,37H,2-5,8,10-11H2,1H3,(H,29,30)(H,31,33)(H,32,38)/t16-,17-/m0/s1
InChIKeyBNIFVYAMZJZOEO-IRXDYDNUSA-N
XLogP1.58
TPSA166.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.07
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 88942540) is 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is Cc1cc2c(c(Cl)c1C(=O)N[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CCN(C(=O)c1cc3[nH]ncc3s1)C2.
What is the InChIKey of 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is BNIFVYAMZJZOEO-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H27ClN8O4S/c1-14-6-15-10-34(25(39)20-7-19-21(40-20)9-31-33-19)5-3-18(15)23(27)22(14)24(38)32-16(12-36)8-29-26(30-13-28)35-4-2-17(37)11-35/h6-7,9,12,16-17,37H,2-5,8,10-11H2,1H3,(H,29,30)(H,31,33)(H,32,38)/t16-,17-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 583.07 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-7-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 88942540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).