3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide

C21H27FN8O2 — CID 118878202

IUPAC3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)n[nH]1
InChIInChI=1S/C21H27FN8O2/c1-2-7-23-19(31)16-8-17(28-27-16)25-21-24-9-15(22)18(26-21)29-10-13-5-6-14(11-29)30(13)20(32)12-3-4-12/h8-9,12-14H,2-7,10-11H2,1H3,(H,23,31)(H2,24,25,26,27,28)/t13-,14+
InChIKeyLAPJRNLLQCOCFQ-OKILXGFUSA-N
MW442.50 g/mol
LogP1.81
Rot. Bonds7

About 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide

3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide (PubChem CID 118878202) has the molecular formula C21H27FN8O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide
PubChem CID118878202
Molecular FormulaC21H27FN8O2
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)n[nH]1
InChIInChI=1S/C21H27FN8O2/c1-2-7-23-19(31)16-8-17(28-27-16)25-21-24-9-15(22)18(26-21)29-10-13-5-6-14(11-29)30(13)20(32)12-3-4-12/h8-9,12-14H,2-7,10-11H2,1H3,(H,23,31)(H2,24,25,26,27,28)/t13-,14+
InChIKeyLAPJRNLLQCOCFQ-OKILXGFUSA-N
XLogP1.81
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

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2,4,5,8,14,16,19-Heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
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CID 53185803
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CID 91910945
[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-[(3S)-piperidin-3-yl]pyrazol-3-yl]methanone
CID 177664260
3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1-propylpyrazole-5-carboxamide
CID 132164715
1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one
CID 153245385
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CID 128974309
7-N-[(1S,5R)-8-[(1R,2R)-2-fluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 166375238

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide (CID 118878202) is 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide is CCCNC(=O)c1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)n[nH]1.
What is the InChIKey of 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
The InChIKey is LAPJRNLLQCOCFQ-OKILXGFUSA-N. The full InChI is InChI=1S/C21H27FN8O2/c1-2-7-23-19(31)16-8-17(28-27-16)25-21-24-9-15(22)18(26-21)29-10-13-5-6-14(11-29)30(13)20(32)12-3-4-12/h8-9,12-14H,2-7,10-11H2,1H3,(H,23,31)(H2,24,25,26,27,28)/t13-,14+.
What are the key properties of 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-propyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118878202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).