1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C30H27ClFN7O2 — CID 171714096

IUPAC1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(n1nc(-c3cc(F)c(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
InChIInChI=1S/C30H27ClFN7O2/c1-4-26(40)38-18-5-6-19(38)12-20(11-18)39-30-27(16(2)33-14-34-30)28(36-39)17-9-22(31)29(23(32)10-17)41-21-7-8-25-24(13-21)35-15-37(25)3/h4,7-10,13-15,18-20H,1,5-6,11-12H2,2-3H3/t18-,19+,20?
InChIKeySPDLQTAUFKKTCR-YOFSQIOKSA-N
MW572.04 g/mol
LogP6.15
Rot. Bonds5

About 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 171714096) has the molecular formula C30H27ClFN7O2 and a molecular weight of 572.04 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID171714096
Molecular FormulaC30H27ClFN7O2
Molecular Weight572.04 g/mol
Exact Mass571.19
IUPAC Name1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(n1nc(-c3cc(F)c(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
InChIInChI=1S/C30H27ClFN7O2/c1-4-26(40)38-18-5-6-19(38)12-20(11-18)39-30-27(16(2)33-14-34-30)28(36-39)17-9-22(31)29(23(32)10-17)41-21-7-8-25-24(13-21)35-15-37(25)3/h4,7-10,13-15,18-20H,1,5-6,11-12H2,2-3H3/t18-,19+,20?
InChIKeySPDLQTAUFKKTCR-YOFSQIOKSA-N
XLogP6.15
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.04
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 171714096) is 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(n1nc(-c3cc(F)c(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2.
What is the InChIKey of 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is SPDLQTAUFKKTCR-YOFSQIOKSA-N. The full InChI is InChI=1S/C30H27ClFN7O2/c1-4-26(40)38-18-5-6-19(38)12-20(11-18)39-30-27(16(2)33-14-34-30)28(36-39)17-9-22(31)29(23(32)10-17)41-21-7-8-25-24(13-21)35-15-37(25)3/h4,7-10,13-15,18-20H,1,5-6,11-12H2,2-3H3/t18-,19+,20?.
What are the key properties of 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 572.04 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[3-[3-chloro-5-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 171714096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).