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

C25H27F2N5O3 — CID 67955908

IUPACN-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)[C@@H](F)C1
InChIInChI=1S/C25H27F2N5O3/c1-13-21(25(34)31-19-7-8-32(14(2)33)10-18(19)27)23-24(30-13)22(28-12-29-23)17-9-16(26)5-6-20(17)35-11-15-3-4-15/h5-6,9,12,15,18-19,30H,3-4,7-8,10-11H2,1-2H3,(H,31,34)/t18-,19-/m0/s1
InChIKeyZUARGNHAJQFVHO-OALUTQOASA-N
MW483.52 g/mol
LogP3.55
Rot. Bonds6

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

N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955908) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955908
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC NameN-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)[C@@H](F)C1
InChIInChI=1S/C25H27F2N5O3/c1-13-21(25(34)31-19-7-8-32(14(2)33)10-18(19)27)23-24(30-13)22(28-12-29-23)17-9-16(26)5-6-20(17)35-11-15-3-4-15/h5-6,9,12,15,18-19,30H,3-4,7-8,10-11H2,1-2H3,(H,31,34)/t18-,19-/m0/s1
InChIKeyZUARGNHAJQFVHO-OALUTQOASA-N
XLogP3.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-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-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955908) is N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-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-fluorophenyl]-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-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(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-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ZUARGNHAJQFVHO-OALUTQOASA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-13-21(25(34)31-19-7-8-32(14(2)33)10-18(19)27)23-24(30-13)22(28-12-29-23)17-9-16(26)5-6-20(17)35-11-15-3-4-15/h5-6,9,12,15,18-19,30H,3-4,7-8,10-11H2,1-2H3,(H,31,34)/t18-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 3.55, 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-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).