N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide

C39H45ClN10O4 — CID 169194991

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide (PubChem CID 169194991) has the molecular formula C39H45ClN10O4 and a molecular weight of 753.31 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169194991
• Molecular Formula: C39H45ClN10O4
• Molecular Weight: 753.31 g/mol
• Exact Mass: 752.33
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC[C@H](CN5CCC(n6ncc7c(N8CCC(=O)NC8O)cccc76)CC5)C4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C39H45ClN10O4/c40-32-20-30(7-4-26(32)21-41)54-29-8-5-27(6-9-29)43-38(52)33-10-11-36(46-45-33)48-18-12-25(24-48)23-47-16-13-28(14-17-47)50-35-3-1-2-34(31(35)22-42-50)49-19-15-37(51)44-39(49)53/h1-4,7,10-11,20,22,25,27-29,39,53H,5-6,8-9,12-19,23-24H2,(H,43,52)(H,44,51)/t25-,27?,29?,39?/m1/s1
• InChIKey: KYSBDJHOCSSAKD-QWMGUDNYSA-N
• XLogP: 4.24
• TPSA: 164.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.31
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide (CID 169194991) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC[C@H](CN5CCC(n6ncc7c(N8CCC(=O)NC8O)cccc76)CC5)C4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is KYSBDJHOCSSAKD-QWMGUDNYSA-N. The full InChI is InChI=1S/C39H45ClN10O4/c40-32-20-30(7-4-26(32)21-41)54-29-8-5-27(6-9-29)43-38(52)33-10-11-36(46-45-33)48-18-12-25(24-48)23-47-16-13-28(14-17-47)50-35-3-1-2-34(31(35)22-42-50)49-19-15-37(51)44-39(49)53/h1-4,7,10-11,20,22,25,27-29,39,53H,5-6,8-9,12-19,23-24H2,(H,43,52)(H,44,51)/t25-,27?,29?,39?/m1/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 753.31 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[[4-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169194991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).