(E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one

C51H42F2N8O4 — CID 146616475

IUPAC(E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(/C=C/C(=O)N5CC[C@@H](n6nc(-c7ccc(Oc8ccccc8)c(F)c7)c7cnccc76)C5)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C51H42F2N8O4/c1-2-48(62)58-23-6-7-37(31-58)60-45-18-21-54-29-42(45)50(56-60)34-11-14-40(15-12-34)64-41-26-33(25-36(52)28-41)10-17-49(63)59-24-20-38(32-59)61-46-19-22-55-30-43(46)51(57-61)35-13-16-47(44(53)27-35)65-39-8-4-3-5-9-39/h2-5,8-19,21-22,25-30,37-38H,1,6-7,20,23-24,31-32H2/b17-10+/t37-,38-/m1/s1
InChIKeyHVBVVWSOOJWWAM-JJXUUKNFSA-N
MW868.95 g/mol
LogP10.21
Rot. Bonds11

About (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one

(E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one (PubChem CID 146616475) has the molecular formula C51H42F2N8O4 and a molecular weight of 868.95 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one
PubChem CID146616475
Molecular FormulaC51H42F2N8O4
Molecular Weight868.95 g/mol
Exact Mass868.33
IUPAC Name(E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(/C=C/C(=O)N5CC[C@@H](n6nc(-c7ccc(Oc8ccccc8)c(F)c7)c7cnccc76)C5)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C51H42F2N8O4/c1-2-48(62)58-23-6-7-37(31-58)60-45-18-21-54-29-42(45)50(56-60)34-11-14-40(15-12-34)64-41-26-33(25-36(52)28-41)10-17-49(63)59-24-20-38(32-59)61-46-19-22-55-30-43(46)51(57-61)35-13-16-47(44(53)27-35)65-39-8-4-3-5-9-39/h2-5,8-19,21-22,25-30,37-38H,1,6-7,20,23-24,31-32H2/b17-10+/t37-,38-/m1/s1
InChIKeyHVBVVWSOOJWWAM-JJXUUKNFSA-N
XLogP10.21
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.95
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one (CID 146616475) is (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(/C=C/C(=O)N5CC[C@@H](n6nc(-c7ccc(Oc8ccccc8)c(F)c7)c7cnccc76)C5)c4)cc3)c3cnccc32)C1.
What is the InChIKey of (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one?
The InChIKey is HVBVVWSOOJWWAM-JJXUUKNFSA-N. The full InChI is InChI=1S/C51H42F2N8O4/c1-2-48(62)58-23-6-7-37(31-58)60-45-18-21-54-29-42(45)50(56-60)34-11-14-40(15-12-34)64-41-26-33(25-36(52)28-41)10-17-49(63)59-24-20-38(32-59)61-46-19-22-55-30-43(46)51(57-61)35-13-16-47(44(53)27-35)65-39-8-4-3-5-9-39/h2-5,8-19,21-22,25-30,37-38H,1,6-7,20,23-24,31-32H2/b17-10+/t37-,38-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one?
(E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one has a molecular weight of 868.95 g/mol, XLogP of 10.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]-3-[3-fluoro-5-[4-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 146616475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).