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

C26H29F2N5O3 — CID 67957100

IUPACN-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)[C@@H](F)C1
InChIInChI=1S/C26H29F2N5O3/c1-13-4-7-19(36-11-16-5-6-16)21(22(13)28)24-25-23(29-12-30-24)20(14(2)31-25)26(35)32-18-8-9-33(15(3)34)10-17(18)27/h4,7,12,16-18,31H,5-6,8-11H2,1-3H3,(H,32,35)/t17-,18-/m0/s1
InChIKeyFUISYSWUWNDXEQ-ROUUACIJSA-N
MW497.55 g/mol
LogP3.86
Rot. Bonds6

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

N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957100) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957100
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)[C@@H](F)C1
InChIInChI=1S/C26H29F2N5O3/c1-13-4-7-19(36-11-16-5-6-16)21(22(13)28)24-25-23(29-12-30-24)20(14(2)31-25)26(35)32-18-8-9-33(15(3)34)10-17(18)27/h4,7,12,16-18,31H,5-6,8-11H2,1-3H3,(H,32,35)/t17-,18-/m0/s1
InChIKeyFUISYSWUWNDXEQ-ROUUACIJSA-N
XLogP3.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957100) is N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-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-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)[C@@H](F)C1.
What is the InChIKey of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FUISYSWUWNDXEQ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-13-4-7-19(36-11-16-5-6-16)21(22(13)28)24-25-23(29-12-30-24)20(14(2)31-25)26(35)32-18-8-9-33(15(3)34)10-17(18)27/h4,7,12,16-18,31H,5-6,8-11H2,1-3H3,(H,32,35)/t17-,18-/m0/s1.
What are the key properties of N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 3.86, 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-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).