N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide

C48H52F3N13O6 — CID 171800270

About N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide

N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide (PubChem CID 171800270) has the molecular formula C48H52F3N13O6 and a molecular weight of 964.02 g/mol. Its IUPAC name is N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 171800270
• Molecular Formula: C48H52F3N13O6
• Molecular Weight: 964.02 g/mol
• Exact Mass: 963.41
• IUPAC Name: N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• SMILES: Nc1ncc(/C=C/CCCN(CC(=O)NC2CCCCC2)C(=O)CCNC(=O)c2ccc(N3CC(N4CCC(=O)NC4=O)C3)nc2)c2n[nH]c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C48H52F3N13O6/c49-48(50,51)33-16-19-53-36(23-33)58-46(69)30-12-10-29(11-13-30)42-41-43(61-60-42)31(24-56-44(41)52)7-3-2-6-21-62(28-39(66)57-34-8-4-1-5-9-34)40(67)17-20-54-45(68)32-14-15-37(55-25-32)63-26-35(27-63)64-22-18-38(65)59-47(64)70/h3,7,10-16,19,23-25,34-35H,1-2,4-6,8-9,17-18,20-22,26-28H2,(H2,52,56)(H,54,68)(H,57,66)(H,60,61)(H,53,58,69)(H,59,65,70)/b7-3+
• InChIKey: QXTTXFDLOSYHQZ-XVNBXDOJSA-N
• XLogP: 5.29
• TPSA: 253.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.02
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide (CID 171800270) is N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide is Nc1ncc(/C=C/CCCN(CC(=O)NC2CCCCC2)C(=O)CCNC(=O)c2ccc(N3CC(N4CCC(=O)NC4=O)C3)nc2)c2n[nH]c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

The InChIKey is QXTTXFDLOSYHQZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C48H52F3N13O6/c49-48(50,51)33-16-19-53-36(23-33)58-46(69)30-12-10-29(11-13-30)42-41-43(61-60-42)31(24-56-44(41)52)7-3-2-6-21-62(28-39(66)57-34-8-4-1-5-9-34)40(67)17-20-54-45(68)32-14-15-37(55-25-32)63-26-35(27-63)64-22-18-38(65)59-47(64)70/h3,7,10-16,19,23-25,34-35H,1-2,4-6,8-9,17-18,20-22,26-28H2,(H2,52,56)(H,54,68)(H,57,66)(H,60,61)(H,53,58,69)(H,59,65,70)/b7-3+.

What are the key properties of N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide has a molecular weight of 964.02 g/mol, XLogP of 5.29, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]pent-4-enyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171800270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).