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

C30H30ClF4N9O2 — CID 170542838

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 170542838) has the molecular formula C30H30ClF4N9O2 and a molecular weight of 660.08 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 170542838
• Molecular Formula: C30H30ClF4N9O2
• Molecular Weight: 660.08 g/mol
• Exact Mass: 659.21
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: CC([C@@H]1CCN1c1ncc(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1)N1C[C@@H](O)[C@H](F)C1
• InChI: InChI=1S/C30H30ClF4N9O2/c1-15(17-7-37-30(38-8-17)43-6-5-24(43)16(2)42-13-21(32)25(45)14-42)44-12-18(9-39-44)40-29(46)23-11-36-10-22(41-23)26-19(28(34)35)3-4-20(31)27(26)33/h3-4,7-12,15-16,21,24-25,28,45H,5-6,13-14H2,1-2H3,(H,40,46)/t15?,16?,21-,24+,25-/m1/s1
• InChIKey: XDSRYWJVQDPUQV-ZHGRGJOZSA-N
• XLogP: 4.70
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 170542838) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC([C@@H]1CCN1c1ncc(C(C)n2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1)N1C[C@@H](O)[C@H](F)C1.

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

The InChIKey is XDSRYWJVQDPUQV-ZHGRGJOZSA-N. The full InChI is InChI=1S/C30H30ClF4N9O2/c1-15(17-7-37-30(38-8-17)43-6-5-24(43)16(2)42-13-21(32)25(45)14-42)44-12-18(9-39-44)40-29(46)23-11-36-10-22(41-23)26-19(28(34)35)3-4-20(31)27(26)33/h3-4,7-12,15-16,21,24-25,28,45H,5-6,13-14H2,1-2H3,(H,40,46)/t15?,16?,21-,24+,25-/m1/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 660.08 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 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-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170542838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).