N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C20H18F5N5O3S — CID 58316761

About N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 58316761) has the molecular formula C20H18F5N5O3S and a molecular weight of 503.45 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 58316761
• Molecular Formula: C20H18F5N5O3S
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.11
• IUPAC Name: N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncnc(NCC3CC3)c12
• InChI: InChI=1S/C20H18F5N5O3S/c21-12-3-4-13(30-34(32,33)6-5-20(23,24)25)16(22)15(12)17(31)11-8-27-19-14(11)18(28-9-29-19)26-7-10-1-2-10/h3-4,8-10,30H,1-2,5-7H2,(H2,26,27,28,29)
• InChIKey: MMXPGJWHSJXUSV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 58316761) is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncnc(NCC3CC3)c12.

What is the InChIKey of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is MMXPGJWHSJXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O3S/c21-12-3-4-13(30-34(32,33)6-5-20(23,24)25)16(22)15(12)17(31)11-8-27-19-14(11)18(28-9-29-19)26-7-10-1-2-10/h3-4,8-10,30H,1-2,5-7H2,(H2,26,27,28,29).

What are the key properties of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 503.45 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 58316761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).