(2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one

C26H33ClFN5O — CID 163899114

IUPAC(2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C)C[C@H]3F)C2)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClFN5O/c1-15(2)29-11-21(17-4-6-18(27)7-5-17)26(34)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(28)24(23)30-14-31-25/h4-7,14-16,19-22,29H,8-13H2,1-3H3/t16-,19?,20?,21-,22-/m1/s1
InChIKeyQIFQKPRLQFWTTC-KPDOXARCSA-N
MW486.04 g/mol
LogP4.61
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 163899114) has the molecular formula C26H33ClFN5O and a molecular weight of 486.04 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID163899114
Molecular FormulaC26H33ClFN5O
Molecular Weight486.04 g/mol
Exact Mass485.24
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C)C[C@H]3F)C2)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClFN5O/c1-15(2)29-11-21(17-4-6-18(27)7-5-17)26(34)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(28)24(23)30-14-31-25/h4-7,14-16,19-22,29H,8-13H2,1-3H3/t16-,19?,20?,21-,22-/m1/s1
InChIKeyQIFQKPRLQFWTTC-KPDOXARCSA-N
XLogP4.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one (CID 163899114) is (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C)C[C@H]3F)C2)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is QIFQKPRLQFWTTC-KPDOXARCSA-N. The full InChI is InChI=1S/C26H33ClFN5O/c1-15(2)29-11-21(17-4-6-18(27)7-5-17)26(34)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(28)24(23)30-14-31-25/h4-7,14-16,19-22,29H,8-13H2,1-3H3/t16-,19?,20?,21-,22-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 486.04 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 163899114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).