[(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C19H22F2N6O — CID 164994461

IUPAC[(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(Cc2nccc(N3C[C@@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C19H22F2N6O/c1-25-9-12(8-23-25)6-16-22-5-4-17(24-16)26-10-13-2-3-14(11-26)27(13)18(28)15-7-19(15,20)21/h4-5,8-9,13-15H,2-3,6-7,10-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyPFVWBSXECGIGOY-KKUMJFAQSA-N
MW388.42 g/mol
LogP1.64
Rot. Bonds4

About [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164994461) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164994461
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name[(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(Cc2nccc(N3C[C@@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C19H22F2N6O/c1-25-9-12(8-23-25)6-16-22-5-4-17(24-16)26-10-13-2-3-14(11-26)27(13)18(28)15-7-19(15,20)21/h4-5,8-9,13-15H,2-3,6-7,10-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyPFVWBSXECGIGOY-KKUMJFAQSA-N
XLogP1.64
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164994461) is [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(Cc2nccc(N3C[C@@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.
What is the InChIKey of [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is PFVWBSXECGIGOY-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-25-9-12(8-23-25)6-16-22-5-4-17(24-16)26-10-13-2-3-14(11-26)27(13)18(28)15-7-19(15,20)21/h4-5,8-9,13-15H,2-3,6-7,10-11H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 388.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164994461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).