(7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C26H29ClFN5O4 — CID 163280222

About (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163280222) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163280222
• Molecular Formula: C26H29ClFN5O4
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.19
• IUPAC Name: (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CN(C)CCO2)[nH]c2c1C(=O)NC[C@@H]2CF
• InChI: InChI=1S/C26H29ClFN5O4/c1-33-8-9-36-16(13-33)14-37-20-12-29-7-6-17(20)23-24(31-19-5-3-4-18(27)25(19)35-2)21-22(32-23)15(10-28)11-30-26(21)34/h3-7,12,15-16,31-32H,8-11,13-14H2,1-2H3,(H,30,34)/t15-,16+/m0/s1
• InChIKey: WCKIEPUALBHNJJ-JKSUJKDBSA-N
• XLogP: 3.99
• TPSA: 100.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163280222) is (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CN(C)CCO2)[nH]c2c1C(=O)NC[C@@H]2CF.

What is the InChIKey of (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is WCKIEPUALBHNJJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c1-33-8-9-36-16(13-33)14-37-20-12-29-7-6-17(20)23-24(31-19-5-3-4-18(27)25(19)35-2)21-22(32-23)15(10-28)11-30-26(21)34/h3-7,12,15-16,31-32H,8-11,13-14H2,1-2H3,(H,30,34)/t15-,16+/m0/s1.

What are the key properties of (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

(7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 530.00 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163280222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).