N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide

C23H23ClF3N9O3 — CID 172561607

About N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide

N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide (PubChem CID 172561607) has the molecular formula C23H23ClF3N9O3 and a molecular weight of 565.94 g/mol. Its IUPAC name is N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide
• PubChem CID: 172561607
• Molecular Formula: C23H23ClF3N9O3
• Molecular Weight: 565.94 g/mol
• Exact Mass: 565.16
• IUPAC Name: N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)C(C)C)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C23H23ClF3N9O3/c1-11(2)21(37)31-14-8-30-35(10-14)20-15(23(25,26)27)5-13(7-29-20)32-22(38)33-16-9-28-18-6-17(24)34-36(18)19(16)12(3)39-4/h5-12H,1-4H3,(H,31,37)(H2,32,33,38)/t12-/m0/s1
• InChIKey: AUSSHKKWEJQELE-LBPRGKRZSA-N
• XLogP: 4.93
• TPSA: 140.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.94
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide (CID 172561607) is N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)C(C)C)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.

What is the InChIKey of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide?

The InChIKey is AUSSHKKWEJQELE-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23ClF3N9O3/c1-11(2)21(37)31-14-8-30-35(10-14)20-15(23(25,26)27)5-13(7-29-20)32-22(38)33-16-9-28-18-6-17(24)34-36(18)19(16)12(3)39-4/h5-12H,1-4H3,(H,31,37)(H2,32,33,38)/t12-/m0/s1.

What are the key properties of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide?

N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide has a molecular weight of 565.94 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 172561607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).