N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride

C29H33Cl2F4N5O2 — CID 169262324

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride (PubChem CID 169262324) has the molecular formula C29H33Cl2F4N5O2 and a molecular weight of 630.51 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride
• PubChem CID: 169262324
• Molecular Formula: C29H33Cl2F4N5O2
• Molecular Weight: 630.51 g/mol
• Exact Mass: 629.19
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride
• SMILES: CO[C@H]1CCN(c2cc(F)c(-c3c(F)ccc(C(=O)Nc4cnccc4N4C[C@H](C)C[C@H](N)C4)c3F)c(F)c2)C1.Cl.Cl
• InChI: InChI=1S/C29H31F4N5O2.2ClH/c1-16-9-17(34)14-38(13-16)25-5-7-35-12-24(25)36-29(39)20-3-4-21(30)27(28(20)33)26-22(31)10-18(11-23(26)32)37-8-6-19(15-37)40-2;;/h3-5,7,10-12,16-17,19H,6,8-9,13-15,34H2,1-2H3,(H,36,39);2*1H/t16-,17+,19+;;/m1../s1
• InChIKey: TYHDEBFRGNVANC-QYIUUPPSSA-N
• XLogP: 5.80
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride?

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride (CID 169262324) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride.

What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride?

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride is CO[C@H]1CCN(c2cc(F)c(-c3c(F)ccc(C(=O)Nc4cnccc4N4C[C@H](C)C[C@H](N)C4)c3F)c(F)c2)C1.Cl.Cl.

What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride?

The InChIKey is TYHDEBFRGNVANC-QYIUUPPSSA-N. The full InChI is InChI=1S/C29H31F4N5O2.2ClH/c1-16-9-17(34)14-38(13-16)25-5-7-35-12-24(25)36-29(39)20-3-4-21(30)27(28(20)33)26-22(31)10-18(11-23(26)32)37-8-6-19(15-37)40-2;;/h3-5,7,10-12,16-17,19H,6,8-9,13-15,34H2,1-2H3,(H,36,39);2*1H/t16-,17+,19+;;/m1../s1.

What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride?

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride has a molecular weight of 630.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride is sourced from PubChem (CID 169262324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).