(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

C39H40N8O3 — CID 58946428

IUPAC(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1
InChIKeyFSTCYTJKYVEAES-LDLOPFEMSA-N
MW668.80 g/mol
LogP5.55
Rot. Bonds10

About (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 58946428) has the molecular formula C39H40N8O3 and a molecular weight of 668.80 g/mol. Its IUPAC name is (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID58946428
Molecular FormulaC39H40N8O3
Molecular Weight668.80 g/mol
Exact Mass668.32
IUPAC Name(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCOC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1
InChIKeyFSTCYTJKYVEAES-LDLOPFEMSA-N
XLogP5.55
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 58946428) is (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is FSTCYTJKYVEAES-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1.
What are the key properties of (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 668.80 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58946428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).