3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C27H28ClN5O2 — CID 169004216

IUPAC3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2CC(C)(C)CN2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H28ClN5O2/c1-27(2)13-17(31-15-27)8-7-16-14-29-11-9-18(16)23-24(22-20(32-23)10-12-30-26(22)34)33-21-6-4-5-19(28)25(21)35-3/h4-6,9,11,14,17,31-33H,10,12-13,15H2,1-3H3,(H,30,34)/t17-/m0/s1
InChIKeyWSTWKAWMBRZXSI-KRWDZBQOSA-N
MW490.01 g/mol
LogP4.51
Rot. Bonds4

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-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)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 169004216) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-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)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID169004216
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2CC(C)(C)CN2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H28ClN5O2/c1-27(2)13-17(31-15-27)8-7-16-14-29-11-9-18(16)23-24(22-20(32-23)10-12-30-26(22)34)33-21-6-4-5-19(28)25(21)35-3/h4-6,9,11,14,17,31-33H,10,12-13,15H2,1-3H3,(H,30,34)/t17-/m0/s1
InChIKeyWSTWKAWMBRZXSI-KRWDZBQOSA-N
XLogP4.51
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-4,4-dimethylpyrrolidin-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)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 169004216) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-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)-4,4-dimethylpyrrolidin-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)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2CC(C)(C)CN2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is WSTWKAWMBRZXSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-27(2)13-17(31-15-27)8-7-16-14-29-11-9-18(16)23-24(22-20(32-23)10-12-30-26(22)34)33-21-6-4-5-19(28)25(21)35-3/h4-6,9,11,14,17,31-33H,10,12-13,15H2,1-3H3,(H,30,34)/t17-/m0/s1.
What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-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)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 490.01 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-dimethylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 169004216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).