N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C34H37N7O4S — CID 58980003

About N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 58980003) has the molecular formula C34H37N7O4S and a molecular weight of 639.78 g/mol. Its IUPAC name is N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 58980003
• Molecular Formula: C34H37N7O4S
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.26
• IUPAC Name: N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)N3CCS(=O)(=O)CC3)cc2)n1
• InChI: InChI=1S/C34H37N7O4S/c1-2-41-23-30(32(38-41)26-7-9-27(10-8-26)36-34(42)40-15-19-46(43,44)20-16-40)28-11-12-35-33-29(28)21-31(37-33)25-5-3-24(4-6-25)22-39-13-17-45-18-14-39/h3-12,21,23H,2,13-20,22H2,1H3,(H,35,37)(H,36,42)
• InChIKey: LGIAUQCQPLJCQD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 58980003) is N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)N3CCS(=O)(=O)CC3)cc2)n1.

What is the InChIKey of N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is LGIAUQCQPLJCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4S/c1-2-41-23-30(32(38-41)26-7-9-27(10-8-26)36-34(42)40-15-19-46(43,44)20-16-40)28-11-12-35-33-29(28)21-31(37-33)25-5-3-24(4-6-25)22-39-13-17-45-18-14-39/h3-12,21,23H,2,13-20,22H2,1H3,(H,35,37)(H,36,42).

What are the key properties of N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 639.78 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 58980003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).