(3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C35H36FN9O2 — CID 135259307

IUPAC(3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccncc3F)c2c1
InChIInChI=1S/C35H36FN9O2/c1-3-45(27-8-9-31-29(18-27)33(40-39-31)28-10-14-37-19-30(28)36)35(47)26-11-15-43(20-26)21-32(46)44-16-12-24(13-17-44)23-4-6-25(7-5-23)34-38-22-42(2)41-34/h4-10,12,14,18-19,22,26H,3,11,13,15-17,20-21H2,1-2H3,(H,39,40)/t26-/m1/s1
InChIKeyUKMBWUDDFFCJEA-AREMUKBSSA-N
MW633.73 g/mol
LogP4.55
Rot. Bonds8

About (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 135259307) has the molecular formula C35H36FN9O2 and a molecular weight of 633.73 g/mol. Its IUPAC name is (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID135259307
Molecular FormulaC35H36FN9O2
Molecular Weight633.73 g/mol
Exact Mass633.30
IUPAC Name(3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccncc3F)c2c1
InChIInChI=1S/C35H36FN9O2/c1-3-45(27-8-9-31-29(18-27)33(40-39-31)28-10-14-37-19-30(28)36)35(47)26-11-15-43(20-26)21-32(46)44-16-12-24(13-17-44)23-4-6-25(7-5-23)34-38-22-42(2)41-34/h4-10,12,14,18-19,22,26H,3,11,13,15-17,20-21H2,1-2H3,(H,39,40)/t26-/m1/s1
InChIKeyUKMBWUDDFFCJEA-AREMUKBSSA-N
XLogP4.55
TPSA116.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-ethyl-N-[3-(6-methyl-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 135259248
(3R)-N-[3-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-1H-indazol-5-yl]-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 147439463
(3R)-N-ethyl-1-[2-[4-[4-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-1,3-thiazol-5-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 154968059
(3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 154968096
(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 155081818
(3R)-N-ethyl-1-[2-[4-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrrolidine-3-carboxamide
CID 154968189
N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145165684
(3R)-N-(3-cyclopropyl-2H-indazol-5-yl)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 135259127
ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 143851881
2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 154961254
N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 145165607
N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 86281853

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 135259307) is (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is CCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccncc3F)c2c1.
What is the InChIKey of (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is UKMBWUDDFFCJEA-AREMUKBSSA-N. The full InChI is InChI=1S/C35H36FN9O2/c1-3-45(27-8-9-31-29(18-27)33(40-39-31)28-10-14-37-19-30(28)36)35(47)26-11-15-43(20-26)21-32(46)44-16-12-24(13-17-44)23-4-6-25(7-5-23)34-38-22-42(2)41-34/h4-10,12,14,18-19,22,26H,3,11,13,15-17,20-21H2,1-2H3,(H,39,40)/t26-/m1/s1.
What are the key properties of (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 633.73 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-N-[3-(3-fluoro-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 135259307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).