N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide

C35H39Cl2N7O3 — CID 170234703

About N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide

N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 170234703) has the molecular formula C35H39Cl2N7O3 and a molecular weight of 676.65 g/mol. Its IUPAC name is N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide
• PubChem CID: 170234703
• Molecular Formula: C35H39Cl2N7O3
• Molecular Weight: 676.65 g/mol
• Exact Mass: 675.25
• IUPAC Name: N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](CNC(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CCCC1
• InChI: InChI=1S/C35H39Cl2N7O3/c1-22(45)38-16-23-12-15-44(19-23)21-31-35(47-3)42-29(18-40-31)27-11-7-9-25(33(27)37)24-8-6-10-26(32(24)36)28-17-39-30(34(41-28)46-2)20-43-13-4-5-14-43/h6-11,17-18,23H,4-5,12-16,19-21H2,1-3H3,(H,38,45)/t23-/m0/s1
• InChIKey: KHQNFPVFEVBMKJ-QHCPKHFHSA-N
• XLogP: 6.15
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide?

The IUPAC name of N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide (CID 170234703) is N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide.

What is the SMILES notation for N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide?

The canonical SMILES for N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@@H](CNC(C)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CCCC1.

What is the InChIKey of N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide?

The InChIKey is KHQNFPVFEVBMKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H39Cl2N7O3/c1-22(45)38-16-23-12-15-44(19-23)21-31-35(47-3)42-29(18-40-31)27-11-7-9-25(33(27)37)24-8-6-10-26(32(24)36)28-17-39-30(34(41-28)46-2)20-43-13-4-5-14-43/h6-11,17-18,23H,4-5,12-16,19-21H2,1-3H3,(H,38,45)/t23-/m0/s1.

What are the key properties of N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide?

N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 676.65 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 170234703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).