[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C23H26F3N7O2 — CID 118878272

IUPAC[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C([C@@H]1CC1(F)F)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnc(N4CC[C@@H](O)C4)c(F)c3)n1)C2
InChIInChI=1S/C23H26F3N7O2/c24-18-7-13(9-28-20(18)31-6-4-16(34)12-31)29-22-27-5-3-19(30-22)32-10-14-1-2-15(11-32)33(14)21(35)17-8-23(17,25)26/h3,5,7,9,14-17,34H,1-2,4,6,8,10-12H2,(H,27,29,30)/t14-,15+,16-,17+/m1/s1
InChIKeyKOSULRGUNRLXHZ-TWMKSMIVSA-N
MW489.50 g/mol
LogP2.16
Rot. Bonds5

About [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 118878272) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID118878272
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C([C@@H]1CC1(F)F)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnc(N4CC[C@@H](O)C4)c(F)c3)n1)C2
InChIInChI=1S/C23H26F3N7O2/c24-18-7-13(9-28-20(18)31-6-4-16(34)12-31)29-22-27-5-3-19(30-22)32-10-14-1-2-15(11-32)33(14)21(35)17-8-23(17,25)26/h3,5,7,9,14-17,34H,1-2,4,6,8,10-12H2,(H,27,29,30)/t14-,15+,16-,17+/m1/s1
InChIKeyKOSULRGUNRLXHZ-TWMKSMIVSA-N
XLogP2.16
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 118878272) is [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C([C@@H]1CC1(F)F)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnc(N4CC[C@@H](O)C4)c(F)c3)n1)C2.
What is the InChIKey of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is KOSULRGUNRLXHZ-TWMKSMIVSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c24-18-7-13(9-28-20(18)31-6-4-16(34)12-31)29-22-27-5-3-19(30-22)32-10-14-1-2-15(11-32)33(14)21(35)17-8-23(17,25)26/h3,5,7,9,14-17,34H,1-2,4,6,8,10-12H2,(H,27,29,30)/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 489.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[[5-fluoro-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 118878272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).