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-methylsulfanylacetamide

C22H21ClF3N9O3S — CID 172561566

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-methylsulfanylacetamide

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-methylsulfanylacetamide (PubChem CID 172561566) has the molecular formula C22H21ClF3N9O3S and a molecular weight of 583.98 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-methylsulfanylacetamide.

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-methylsulfanylacetamide
• PubChem CID: 172561566
• Molecular Formula: C22H21ClF3N9O3S
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.11
• 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-methylsulfanylacetamide
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)CSC)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C22H21ClF3N9O3S/c1-11(38-2)19-15(8-27-17-5-16(23)33-35(17)19)32-21(37)31-12-4-14(22(24,25)26)20(28-6-12)34-9-13(7-29-34)30-18(36)10-39-3/h4-9,11H,10H2,1-3H3,(H,30,36)(H2,31,32,37)/t11-/m0/s1
• InChIKey: CIMDXADQNLQHCA-NSHDSACASA-N
• XLogP: 4.64
• TPSA: 140.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-methylsulfanylacetamide?

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-methylsulfanylacetamide (CID 172561566) 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-methylsulfanylacetamide.

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-methylsulfanylacetamide?

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-methylsulfanylacetamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)CSC)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-methylsulfanylacetamide?

The InChIKey is CIMDXADQNLQHCA-NSHDSACASA-N. The full InChI is InChI=1S/C22H21ClF3N9O3S/c1-11(38-2)19-15(8-27-17-5-16(23)33-35(17)19)32-21(37)31-12-4-14(22(24,25)26)20(28-6-12)34-9-13(7-29-34)30-18(36)10-39-3/h4-9,11H,10H2,1-3H3,(H,30,36)(H2,31,32,37)/t11-/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-methylsulfanylacetamide?

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-methylsulfanylacetamide has a molecular weight of 583.98 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-methylsulfanylacetamide is sourced from PubChem (CID 172561566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).