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

C27H23ClF3N9O3 — CID 172561555

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]-4-methylbenzamide

N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (PubChem CID 172561555) has the molecular formula C27H23ClF3N9O3 and a molecular weight of 613.99 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]-4-methylbenzamide.

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]-4-methylbenzamide
• PubChem CID: 172561555
• Molecular Formula: C27H23ClF3N9O3
• Molecular Weight: 613.99 g/mol
• Exact Mass: 613.16
• 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]-4-methylbenzamide
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4ccc(C)cc4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C27H23ClF3N9O3/c1-14-4-6-16(7-5-14)25(41)35-18-11-34-39(13-18)24-19(27(29,30)31)8-17(10-33-24)36-26(42)37-20-12-32-22-9-21(28)38-40(22)23(20)15(2)43-3/h4-13,15H,1-3H3,(H,35,41)(H2,36,37,42)/t15-/m0/s1
• InChIKey: OZXHHDLHPSPLIH-HNNXBMFYSA-N
• XLogP: 5.89
• TPSA: 140.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.99
LogP ≤ 5	5.89
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]-4-methylbenzamide?

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]-4-methylbenzamide (CID 172561555) 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]-4-methylbenzamide.

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]-4-methylbenzamide?

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]-4-methylbenzamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4ccc(C)cc4)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]-4-methylbenzamide?

The InChIKey is OZXHHDLHPSPLIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23ClF3N9O3/c1-14-4-6-16(7-5-14)25(41)35-18-11-34-39(13-18)24-19(27(29,30)31)8-17(10-33-24)36-26(42)37-20-12-32-22-9-21(28)38-40(22)23(20)15(2)43-3/h4-13,15H,1-3H3,(H,35,41)(H2,36,37,42)/t15-/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]-4-methylbenzamide?

N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-methylbenzamide has a molecular weight of 613.99 g/mol, XLogP of 5.89, 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]-4-methylbenzamide is sourced from PubChem (CID 172561555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).