2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C20H28FN3O2 — CID 163985044

IUPAC2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(F)nc2c(C(=O)NC[C@H]3CCCC(C(C)CCO)C3)ccn12
InChIInChI=1S/C20H28FN3O2/c1-13(7-9-25)16-5-3-4-15(11-16)12-22-20(26)17-6-8-24-14(2)10-18(21)23-19(17)24/h6,8,10,13,15-16,25H,3-5,7,9,11-12H2,1-2H3,(H,22,26)/t13?,15-,16?/m0/s1
InChIKeyTVODZKOUFVZNLX-SIWZUTFBSA-N
MW361.46 g/mol
LogP3.34
Rot. Bonds6

About 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 163985044) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID163985044
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(F)nc2c(C(=O)NC[C@H]3CCCC(C(C)CCO)C3)ccn12
InChIInChI=1S/C20H28FN3O2/c1-13(7-9-25)16-5-3-4-15(11-16)12-22-20(26)17-6-8-24-14(2)10-18(21)23-19(17)24/h6,8,10,13,15-16,25H,3-5,7,9,11-12H2,1-2H3,(H,22,26)/t13?,15-,16?/m0/s1
InChIKeyTVODZKOUFVZNLX-SIWZUTFBSA-N
XLogP3.34
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 163985044) is 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(F)nc2c(C(=O)NC[C@H]3CCCC(C(C)CCO)C3)ccn12.
What is the InChIKey of 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is TVODZKOUFVZNLX-SIWZUTFBSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-13(7-9-25)16-5-3-4-15(11-16)12-22-20(26)17-6-8-24-14(2)10-18(21)23-19(17)24/h6,8,10,13,15-16,25H,3-5,7,9,11-12H2,1-2H3,(H,22,26)/t13?,15-,16?/m0/s1.
What are the key properties of 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 361.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]methyl]-4-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 163985044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).