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

C28H33Cl2F2N7O2 — CID 163396744

About 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

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 (PubChem CID 163396744) has the molecular formula C28H33Cl2F2N7O2 and a molecular weight of 608.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163396744
• Molecular Formula: C28H33Cl2F2N7O2
• Molecular Weight: 608.52 g/mol
• Exact Mass: 607.20
• IUPAC Name: 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
• SMILES: Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3cnc(N4CCN(CC5CC5)CC4)nc3)C2)c1C(F)F
• InChI: InChI=1S/C28H32ClF2N7O2.ClH/c29-20-5-6-22(19-13-32-28(33-14-19)36-10-8-35(9-11-36)16-18-3-4-18)24(12-20)37-7-1-2-21(17-37)38-25(26(30)31)23(15-34-38)27(39)40;/h5-6,12-15,18,21,26H,1-4,7-11,16-17H2,(H,39,40);1H
• InChIKey: VURWWVAXIKJQNU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3cnc(N4CCN(CC5CC5)CC4)nc3)C2)c1C(F)F.

What is the InChIKey of 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?

The InChIKey is VURWWVAXIKJQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N7O2.ClH/c29-20-5-6-22(19-13-32-28(33-14-19)36-10-8-35(9-11-36)16-18-3-4-18)24(12-20)37-7-1-2-21(17-37)38-25(26(30)31)23(15-34-38)27(39)40;/h5-6,12-15,18,21,26H,1-4,7-11,16-17H2,(H,39,40);1H.

What are the key properties of 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?

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 has a molecular weight of 608.52 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163396744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).