1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

C30H34ClF2N5O2 — CID 163396769

IUPAC1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C30H34ClF2N5O2/c31-22-7-10-25(21-5-8-23(9-6-21)36-14-12-35(13-15-36)18-20-3-4-20)27(16-22)37-11-1-2-24(19-37)38-28(29(32)33)26(17-34-38)30(39)40/h5-10,16-17,20,24,29H,1-4,11-15,18-19H2,(H,39,40)
InChIKeyIEYXAQYAUMSFCO-UHFFFAOYSA-N
MW570.08 g/mol
LogP6.21
Rot. Bonds8

About 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163396769) has the molecular formula C30H34ClF2N5O2 and a molecular weight of 570.08 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
PubChem CID163396769
Molecular FormulaC30H34ClF2N5O2
Molecular Weight570.08 g/mol
Exact Mass569.24
IUPAC Name1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C30H34ClF2N5O2/c31-22-7-10-25(21-5-8-23(9-6-21)36-14-12-35(13-15-36)18-20-3-4-20)27(16-22)37-11-1-2-24(19-37)38-28(29(32)33)26(17-34-38)30(39)40/h5-10,16-17,20,24,29H,1-4,11-15,18-19H2,(H,39,40)
InChIKeyIEYXAQYAUMSFCO-UHFFFAOYSA-N
XLogP6.21
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.08
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396768
1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396761
1-[1-[5-chloro-2-[4-[4-[[(1R,2R)-2-fluorocyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396734
1-[1-[5-chloro-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396744
bis(1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid);1-[(3R)-1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 167539365
1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(1-fluoroethyl)pyrazole-4-carboxylic acid
CID 167711127
1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 163396812
ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 163396841
1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 167104570
1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163397023
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396976
1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 169225312

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (CID 163396769) is 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5)CC4)cc3)C2)c1C(F)F.
What is the InChIKey of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IEYXAQYAUMSFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N5O2/c31-22-7-10-25(21-5-8-23(9-6-21)36-14-12-35(13-15-36)18-20-3-4-20)27(16-22)37-11-1-2-24(19-37)38-28(29(32)33)26(17-34-38)30(39)40/h5-10,16-17,20,24,29H,1-4,11-15,18-19H2,(H,39,40).
What are the key properties of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 570.08 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163396769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).