6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C31H33ClF3N9O2 — CID 174200457

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 174200457) has the molecular formula C31H33ClF3N9O2 and a molecular weight of 656.11 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 174200457
• Molecular Formula: C31H33ClF3N9O2
• Molecular Weight: 656.11 g/mol
• Exact Mass: 655.24
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: CC(c1cnc(N2CCC2[C@@H](C)N[C@@H]2CCC[C@H]2O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C31H33ClF3N9O2/c1-16(40-22-4-3-5-26(22)45)25-8-9-43(25)31-37-10-18(11-38-31)17(2)44-15-19(12-39-44)41-30(46)24-14-36-13-23(42-24)27-20(29(34)35)6-7-21(32)28(27)33/h6-7,10-17,22,25-26,29,40,45H,3-5,8-9H2,1-2H3,(H,41,46)/t16-,17?,22-,25?,26-/m1/s1
• InChIKey: NBJPFSPATIYAGN-FGNVTHPBSA-N
• XLogP: 5.19
• TPSA: 133.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.11
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 174200457) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1cnc(N2CCC2[C@@H](C)N[C@@H]2CCC[C@H]2O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is NBJPFSPATIYAGN-FGNVTHPBSA-N. The full InChI is InChI=1S/C31H33ClF3N9O2/c1-16(40-22-4-3-5-26(22)45)25-8-9-43(25)31-37-10-18(11-38-31)17(2)44-15-19(12-39-44)41-30(46)24-14-36-13-23(42-24)27-20(29(34)35)6-7-21(32)28(27)33/h6-7,10-17,22,25-26,29,40,45H,3-5,8-9H2,1-2H3,(H,41,46)/t16-,17?,22-,25?,26-/m1/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 656.11 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174200457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).