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

C21H23F2N7O2 — CID 118878177

IUPAC5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cnc1C(N)=O
InChIInChI=1S/C21H23F2N7O2/c1-11-6-12(8-26-17(11)18(24)31)27-20-25-5-4-16(28-20)29-9-13-2-3-14(10-29)30(13)19(32)15-7-21(15,22)23/h4-6,8,13-15H,2-3,7,9-10H2,1H3,(H2,24,31)(H,25,27,28)/t13-,14+,15-/m0/s1
InChIKeyMUZOPNUVNZDWFF-ZNMIVQPWSA-N
MW443.46 g/mol
LogP1.86
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-methylpyridine-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-methylpyridine-2-carboxamide (PubChem CID 118878177) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 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-methylpyridine-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-methylpyridine-2-carboxamide
PubChem CID118878177
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cnc1C(N)=O
InChIInChI=1S/C21H23F2N7O2/c1-11-6-12(8-26-17(11)18(24)31)27-20-25-5-4-16(28-20)29-9-13-2-3-14(10-29)30(13)19(32)15-7-21(15,22)23/h4-6,8,13-15H,2-3,7,9-10H2,1H3,(H2,24,31)(H,25,27,28)/t13-,14+,15-/m0/s1
InChIKeyMUZOPNUVNZDWFF-ZNMIVQPWSA-N
XLogP1.86
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylpyridine-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-methylpyridine-2-carboxamide (CID 118878177) is 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-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-methylpyridine-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-methylpyridine-2-carboxamide is Cc1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cnc1C(N)=O.
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-methylpyridine-2-carboxamide?
The InChIKey is MUZOPNUVNZDWFF-ZNMIVQPWSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-11-6-12(8-26-17(11)18(24)31)27-20-25-5-4-16(28-20)29-9-13-2-3-14(10-29)30(13)19(32)15-7-21(15,22)23/h4-6,8,13-15H,2-3,7,9-10H2,1H3,(H2,24,31)(H,25,27,28)/t13-,14+,15-/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-methylpyridine-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-methylpyridine-2-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 1.86, 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-methylpyridine-2-carboxamide is sourced from PubChem (CID 118878177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).