4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C31H34FN9O3 — CID 139316234

About 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 139316234) has the molecular formula C31H34FN9O3 and a molecular weight of 599.67 g/mol. Its IUPAC name is 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 139316234
• Molecular Formula: C31H34FN9O3
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.28
• IUPAC Name: 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(=O)NCC1CCCN1c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
• InChI: InChI=1S/C31H34FN9O3/c1-19(42)34-16-23-5-4-10-40(23)29-9-6-21(15-36-29)39-25-12-26(27-8-7-22-11-20(13-33)14-38-41(22)27)35-17-24(25)30(43)37-18-28(32)31(2,3)44/h6-9,11-12,14-15,17,23,28,44H,4-5,10,16,18H2,1-3H3,(H,34,42)(H,35,39)(H,37,43)/t23?,28-/m1/s1
• InChIKey: IGANMGYPEGLMFV-GBAZGAGXSA-N
• XLogP: 3.35
• TPSA: 160.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 139316234) is 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)NCC1CCCN1c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.

What is the InChIKey of 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is IGANMGYPEGLMFV-GBAZGAGXSA-N. The full InChI is InChI=1S/C31H34FN9O3/c1-19(42)34-16-23-5-4-10-40(23)29-9-6-21(15-36-29)39-25-12-26(27-8-7-22-11-20(13-33)14-38-41(22)27)35-17-24(25)30(43)37-18-28(32)31(2,3)44/h6-9,11-12,14-15,17,23,28,44H,4-5,10,16,18H2,1-3H3,(H,34,42)(H,35,39)(H,37,43)/t23?,28-/m1/s1.

What are the key properties of 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 139316234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).