(3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide

C34H37N9O3S — CID 118422240

IUPAC(3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide
SMILESC=N/C(=N\N)c1ccc(C2=CCN(C(=O)CN3CC[C@@](SC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(OC)nc6)c5c4)C3)CC2)cc1
InChIInChI=1S/C34H37N9O3S/c1-36-32(39-35)24-6-4-22(5-7-24)23-12-15-43(16-13-23)30(44)20-42-17-14-34(21-42,47-3)33(45)38-26-9-10-28-27(18-26)31(41-40-28)25-8-11-29(46-2)37-19-25/h4-12,18-19H,1,13-17,20-21,35H2,2-3H3,(H,38,45)(H,40,41)/b39-32-/t34-/m0/s1
InChIKeyUBSRXYNFAVMZEG-FWUGPAJTSA-N
MW651.80 g/mol
LogP4.02
Rot. Bonds9

About (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide

(3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide (PubChem CID 118422240) has the molecular formula C34H37N9O3S and a molecular weight of 651.80 g/mol. Its IUPAC name is (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide
PubChem CID118422240
Molecular FormulaC34H37N9O3S
Molecular Weight651.80 g/mol
Exact Mass651.27
IUPAC Name(3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide
SMILESC=N/C(=N\N)c1ccc(C2=CCN(C(=O)CN3CC[C@@](SC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(OC)nc6)c5c4)C3)CC2)cc1
InChIInChI=1S/C34H37N9O3S/c1-36-32(39-35)24-6-4-22(5-7-24)23-12-15-43(16-13-23)30(44)20-42-17-14-34(21-42,47-3)33(45)38-26-9-10-28-27(18-26)31(41-40-28)25-8-11-29(46-2)37-19-25/h4-12,18-19H,1,13-17,20-21,35H2,2-3H3,(H,38,45)(H,40,41)/b39-32-/t34-/m0/s1
InChIKeyUBSRXYNFAVMZEG-FWUGPAJTSA-N
XLogP4.02
TPSA154.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.80
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide (CID 118422240) is (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide is C=N/C(=N\N)c1ccc(C2=CCN(C(=O)CN3CC[C@@](SC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(OC)nc6)c5c4)C3)CC2)cc1.
What is the InChIKey of (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The InChIKey is UBSRXYNFAVMZEG-FWUGPAJTSA-N. The full InChI is InChI=1S/C34H37N9O3S/c1-36-32(39-35)24-6-4-22(5-7-24)23-12-15-43(16-13-23)30(44)20-42-17-14-34(21-42,47-3)33(45)38-26-9-10-28-27(18-26)31(41-40-28)25-8-11-29(46-2)37-19-25/h4-12,18-19H,1,13-17,20-21,35H2,2-3H3,(H,38,45)(H,40,41)/b39-32-/t34-/m0/s1.
What are the key properties of (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide?
(3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide has a molecular weight of 651.80 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-[(Z)-N-methylidenecarbamohydrazonoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide is sourced from PubChem (CID 118422240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).