3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C32H35ClN6O3S — CID 175639653

IUPAC3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@@]2(C)CCCN2C(=O)C[C@@H]2S[C@H]2N(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C32H35ClN6O3S/c1-32(12-6-16-39(32)25(40)17-24-31(43-24)38(2)3)13-9-19-18-34-14-10-20(19)27-28(26-22(36-27)11-15-35-30(26)41)37-23-8-5-7-21(33)29(23)42-4/h5,7-8,10,14,18,24,31,36-37H,6,11-12,15-17H2,1-4H3,(H,35,41)/t24-,31+,32+/m0/s1
InChIKeyDZOUGLACWFBUEJ-CLTPBEKXSA-N
MW619.19 g/mol
LogP4.89
Rot. Bonds7

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 175639653) has the molecular formula C32H35ClN6O3S and a molecular weight of 619.19 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID175639653
Molecular FormulaC32H35ClN6O3S
Molecular Weight619.19 g/mol
Exact Mass618.22
IUPAC Name3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@@]2(C)CCCN2C(=O)C[C@@H]2S[C@H]2N(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C32H35ClN6O3S/c1-32(12-6-16-39(32)25(40)17-24-31(43-24)38(2)3)13-9-19-18-34-14-10-20(19)27-28(26-22(36-27)11-15-35-30(26)41)37-23-8-5-7-21(33)29(23)42-4/h5,7-8,10,14,18,24,31,36-37H,6,11-12,15-17H2,1-4H3,(H,35,41)/t24-,31+,32+/m0/s1
InChIKeyDZOUGLACWFBUEJ-CLTPBEKXSA-N
XLogP4.89
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.19
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 175639653) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@@]2(C)CCCN2C(=O)C[C@@H]2S[C@H]2N(C)C)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is DZOUGLACWFBUEJ-CLTPBEKXSA-N. The full InChI is InChI=1S/C32H35ClN6O3S/c1-32(12-6-16-39(32)25(40)17-24-31(43-24)38(2)3)13-9-19-18-34-14-10-20(19)27-28(26-22(36-27)11-15-35-30(26)41)37-23-8-5-7-21(33)29(23)42-4/h5,7-8,10,14,18,24,31,36-37H,6,11-12,15-17H2,1-4H3,(H,35,41)/t24-,31+,32+/m0/s1.
What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 619.19 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[2-[(2S,3R)-3-(dimethylamino)thiiran-2-yl]acetyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 175639653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).