6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide

C26H28FN5O2 — CID 124993100

IUPAC6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4F)c3)CC2)ncn1
InChIInChI=1S/C26H28FN5O2/c1-28-25(33)24-16-21(30-17-31-24)13-18-5-4-11-32(12-9-18)26(34)20-8-10-29-22(15-20)14-19-6-2-3-7-23(19)27/h2-3,6-8,10,15-18H,4-5,9,11-14H2,1H3,(H,28,33)/t18-/m0/s1
InChIKeyPVCWSBYKFKFAQK-SFHVURJKSA-N
MW461.54 g/mol
LogP3.45
Rot. Bonds6

About 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide

6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 124993100) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
PubChem CID124993100
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4F)c3)CC2)ncn1
InChIInChI=1S/C26H28FN5O2/c1-28-25(33)24-16-21(30-17-31-24)13-18-5-4-11-32(12-9-18)26(34)20-8-10-29-22(15-20)14-19-6-2-3-7-23(19)27/h2-3,6-8,10,15-18H,4-5,9,11-14H2,1H3,(H,28,33)/t18-/m0/s1
InChIKeyPVCWSBYKFKFAQK-SFHVURJKSA-N
XLogP3.45
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (CID 124993100) is 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4F)c3)CC2)ncn1.
What is the InChIKey of 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is PVCWSBYKFKFAQK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-28-25(33)24-16-21(30-17-31-24)13-18-5-4-11-32(12-9-18)26(34)20-8-10-29-22(15-20)14-19-6-2-3-7-23(19)27/h2-3,6-8,10,15-18H,4-5,9,11-14H2,1H3,(H,28,33)/t18-/m0/s1.
What are the key properties of 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 124993100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).