N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H18F3N7O3 — CID 121331819

About N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 121331819) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 121331819
• Molecular Formula: C21H18F3N7O3
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncnc21
• InChI: InChI=1S/C21H18F3N7O3/c1-12(10-32)31-8-16(15-7-26-11-27-20(15)31)19(34)13-4-14(6-25-5-13)28-18(33)9-30-3-2-17(29-30)21(22,23)24/h2-8,11-12,32H,9-10H2,1H3,(H,28,33)/t12-/m0/s1
• InChIKey: NGCMVCUKOTXWIX-LBPRGKRZSA-N
• XLogP: 2.46
• TPSA: 127.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 121331819) is N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncnc21.

What is the InChIKey of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is NGCMVCUKOTXWIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-12(10-32)31-8-16(15-7-26-11-27-20(15)31)19(34)13-4-14(6-25-5-13)28-18(33)9-30-3-2-17(29-30)21(22,23)24/h2-8,11-12,32H,9-10H2,1H3,(H,28,33)/t12-/m0/s1.

What are the key properties of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 473.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 121331819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).