4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one

C27H30FN7O2 — CID 167677953

IUPAC4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one
SMILESCC(C)c1cnn2ccc(-c3nc(Cc4ccc(N5CCN(CCO)CCC5=O)cn4)ncc3F)cc12
InChIInChI=1S/C27H30FN7O2/c1-18(2)22-16-31-35-8-5-19(13-24(22)35)27-23(28)17-30-25(32-27)14-20-3-4-21(15-29-20)34-10-9-33(11-12-36)7-6-26(34)37/h3-5,8,13,15-18,36H,6-7,9-12,14H2,1-2H3
InChIKeyFRRROIUZQJYJKS-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.07
Rot. Bonds7

About 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one

4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one (PubChem CID 167677953) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one
PubChem CID167677953
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one
SMILESCC(C)c1cnn2ccc(-c3nc(Cc4ccc(N5CCN(CCO)CCC5=O)cn4)ncc3F)cc12
InChIInChI=1S/C27H30FN7O2/c1-18(2)22-16-31-35-8-5-19(13-24(22)35)27-23(28)17-30-25(32-27)14-20-3-4-21(15-29-20)34-10-9-33(11-12-36)7-6-26(34)37/h3-5,8,13,15-18,36H,6-7,9-12,14H2,1-2H3
InChIKeyFRRROIUZQJYJKS-UHFFFAOYSA-N
XLogP3.07
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one (CID 167677953) is 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one is CC(C)c1cnn2ccc(-c3nc(Cc4ccc(N5CCN(CCO)CCC5=O)cn4)ncc3F)cc12.
What is the InChIKey of 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one?
The InChIKey is FRRROIUZQJYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-18(2)22-16-31-35-8-5-19(13-24(22)35)27-23(28)17-30-25(32-27)14-20-3-4-21(15-29-20)34-10-9-33(11-12-36)7-6-26(34)37/h3-5,8,13,15-18,36H,6-7,9-12,14H2,1-2H3.
What are the key properties of 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one?
4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one has a molecular weight of 503.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-fluoro-4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1-(2-hydroxyethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 167677953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).