6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

C29H27ClF5N5O2 — CID 163202009

IUPAC6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C29H27ClF5N5O2/c1-3-22-27(40-16-19(30)5-11-24(40)37-22)28(41)36-14-18-4-10-23(26(32)25(18)31)38-12-13-39(17(2)15-38)20-6-8-21(9-7-20)42-29(33,34)35/h4-11,16-17H,3,12-15H2,1-2H3,(H,36,41)/t17-/m0/s1
InChIKeyQDXQKWKSYUMFQY-KRWDZBQOSA-N
MW608.01 g/mol
LogP6.37
Rot. Bonds7

About 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 163202009) has the molecular formula C29H27ClF5N5O2 and a molecular weight of 608.01 g/mol. Its IUPAC name is 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
PubChem CID163202009
Molecular FormulaC29H27ClF5N5O2
Molecular Weight608.01 g/mol
Exact Mass607.18
IUPAC Name6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C29H27ClF5N5O2/c1-3-22-27(40-16-19(30)5-11-24(40)37-22)28(41)36-14-18-4-10-23(26(32)25(18)31)38-12-13-39(17(2)15-38)20-6-8-21(9-7-20)42-29(33,34)35/h4-11,16-17H,3,12-15H2,1-2H3,(H,36,41)/t17-/m0/s1
InChIKeyQDXQKWKSYUMFQY-KRWDZBQOSA-N
XLogP6.37
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (CID 163202009) is 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)c(F)c1F.
What is the InChIKey of 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is QDXQKWKSYUMFQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27ClF5N5O2/c1-3-22-27(40-16-19(30)5-11-24(40)37-22)28(41)36-14-18-4-10-23(26(32)25(18)31)38-12-13-39(17(2)15-38)20-6-8-21(9-7-20)42-29(33,34)35/h4-11,16-17H,3,12-15H2,1-2H3,(H,36,41)/t17-/m0/s1.
What are the key properties of 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?
6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 608.01 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[2,3-difluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 163202009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).