(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

C29H28F2N6O3 — CID 67294780

IUPAC(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H28F2N6O3/c1-14(38)25-26(17-9-19-5-6-20(10-17)36(19)29(40)15(2)39)35-28-22(13-34-37(28)27(25)32)16-3-8-24(33-12-16)21-7-4-18(30)11-23(21)31/h3-4,7-8,11-13,15,17,19-20,39H,5-6,9-10,32H2,1-2H3/t15-,17?,19-,20+/m1/s1
InChIKeyWJESFACQYVXOJH-XIHRNRATSA-N
MW546.58 g/mol
LogP4.14
Rot. Bonds5

About (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (PubChem CID 67294780) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
PubChem CID67294780
Molecular FormulaC29H28F2N6O3
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H28F2N6O3/c1-14(38)25-26(17-9-19-5-6-20(10-17)36(19)29(40)15(2)39)35-28-22(13-34-37(28)27(25)32)16-3-8-24(33-12-16)21-7-4-18(30)11-23(21)31/h3-4,7-8,11-13,15,17,19-20,39H,5-6,9-10,32H2,1-2H3/t15-,17?,19-,20+/m1/s1
InChIKeyWJESFACQYVXOJH-XIHRNRATSA-N
XLogP4.14
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (CID 67294780) is (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.
What is the InChIKey of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The InChIKey is WJESFACQYVXOJH-XIHRNRATSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-14(38)25-26(17-9-19-5-6-20(10-17)36(19)29(40)15(2)39)35-28-22(13-34-37(28)27(25)32)16-3-8-24(33-12-16)21-7-4-18(30)11-23(21)31/h3-4,7-8,11-13,15,17,19-20,39H,5-6,9-10,32H2,1-2H3/t15-,17?,19-,20+/m1/s1.
What are the key properties of (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one has a molecular weight of 546.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67294780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).