5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide

C20H20F3N7O2 — CID 118878111

IUPAC5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide
SMILESNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc1F
InChIInChI=1S/C20H20F3N7O2/c21-14-5-10(7-26-16(14)17(24)31)27-19-25-4-3-15(28-19)29-8-11-1-2-12(9-29)30(11)18(32)13-6-20(13,22)23/h3-5,7,11-13H,1-2,6,8-9H2,(H2,24,31)(H,25,27,28)/t11-,12+,13-/m0/s1
InChIKeyMZGQMNFTHHQGHY-XQQFMLRXSA-N
MW447.42 g/mol
LogP1.69
Rot. Bonds5

About 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide

5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide (PubChem CID 118878111) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide
PubChem CID118878111
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide
SMILESNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc1F
InChIInChI=1S/C20H20F3N7O2/c21-14-5-10(7-26-16(14)17(24)31)27-19-25-4-3-15(28-19)29-8-11-1-2-12(9-29)30(11)18(32)13-6-20(13,22)23/h3-5,7,11-13H,1-2,6,8-9H2,(H2,24,31)(H,25,27,28)/t11-,12+,13-/m0/s1
InChIKeyMZGQMNFTHHQGHY-XQQFMLRXSA-N
XLogP1.69
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide?
The IUPAC name of 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide (CID 118878111) is 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide?
The canonical SMILES for 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide is NC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc1F.
What is the InChIKey of 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide?
The InChIKey is MZGQMNFTHHQGHY-XQQFMLRXSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c21-14-5-10(7-26-16(14)17(24)31)27-19-25-4-3-15(28-19)29-8-11-1-2-12(9-29)30(11)18(32)13-6-20(13,22)23/h3-5,7,11-13H,1-2,6,8-9H2,(H2,24,31)(H,25,27,28)/t11-,12+,13-/m0/s1.
What are the key properties of 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide?
5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 118878111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).