N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H27F4N5O3 — CID 67955278

About N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955278) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67955278
• Molecular Formula: C26H27F4N5O3
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@@H](F)C1
• InChI: InChI=1S/C26H27F4N5O3/c1-13-21(25(37)34-19-7-8-35(14(2)36)10-18(19)27)23-24(33-13)22(31-12-32-23)17-9-16(26(28,29)30)5-6-20(17)38-11-15-3-4-15/h5-6,9,12,15,18-19,33H,3-4,7-8,10-11H2,1-2H3,(H,34,37)/t18-,19-/m0/s1
• InChIKey: QETBCWIDZVXMLN-OALUTQOASA-N
• XLogP: 4.43
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955278) is N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@@H](F)C1.

What is the InChIKey of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is QETBCWIDZVXMLN-OALUTQOASA-N. The full InChI is InChI=1S/C26H27F4N5O3/c1-13-21(25(37)34-19-7-8-35(14(2)36)10-18(19)27)23-24(33-13)22(31-12-32-23)17-9-16(26(28,29)30)5-6-20(17)38-11-15-3-4-15/h5-6,9,12,15,18-19,33H,3-4,7-8,10-11H2,1-2H3,(H,34,37)/t18-,19-/m0/s1.

What are the key properties of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).