(3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C39H46FN9O5 — CID 89101679

IUPAC(3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESC=C(/N=C/N(N)CCO)c1ccc(C2=CCN(C(=O)CN3CC[C@@](OC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(OC(C)C)nc6)c5c4)C3)CC2)cc1F
InChIInChI=1S/C39H46FN9O5/c1-25(2)54-35-10-6-29(21-42-35)37-32-20-30(7-9-34(32)45-46-37)44-38(52)39(53-4)13-16-47(23-39)22-36(51)48-14-11-27(12-15-48)28-5-8-31(33(40)19-28)26(3)43-24-49(41)17-18-50/h5-11,19-21,24-25,50H,3,12-18,22-23,41H2,1-2,4H3,(H,44,52)(H,45,46)/b43-24+/t39-/m0/s1
InChIKeyPEOADISACPGDEH-MCXWSDMVSA-N
MW739.85 g/mol
LogP4.06
Rot. Bonds14

About (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 89101679) has the molecular formula C39H46FN9O5 and a molecular weight of 739.85 g/mol. Its IUPAC name is (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID89101679
Molecular FormulaC39H46FN9O5
Molecular Weight739.85 g/mol
Exact Mass739.36
IUPAC Name(3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESC=C(/N=C/N(N)CCO)c1ccc(C2=CCN(C(=O)CN3CC[C@@](OC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(OC(C)C)nc6)c5c4)C3)CC2)cc1F
InChIInChI=1S/C39H46FN9O5/c1-25(2)54-35-10-6-29(21-42-35)37-32-20-30(7-9-34(32)45-46-37)44-38(52)39(53-4)13-16-47(23-39)22-36(51)48-14-11-27(12-15-48)28-5-8-31(33(40)19-28)26(3)43-24-49(41)17-18-50/h5-11,19-21,24-25,50H,3,12-18,22-23,41H2,1-2,4H3,(H,44,52)(H,45,46)/b43-24+/t39-/m0/s1
InChIKeyPEOADISACPGDEH-MCXWSDMVSA-N
XLogP4.06
TPSA174.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.85
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 89101679) is (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is C=C(/N=C/N(N)CCO)c1ccc(C2=CCN(C(=O)CN3CC[C@@](OC)(C(=O)Nc4ccc5[nH]nc(-c6ccc(OC(C)C)nc6)c5c4)C3)CC2)cc1F.
What is the InChIKey of (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is PEOADISACPGDEH-MCXWSDMVSA-N. The full InChI is InChI=1S/C39H46FN9O5/c1-25(2)54-35-10-6-29(21-42-35)37-32-20-30(7-9-34(32)45-46-37)44-38(52)39(53-4)13-16-47(23-39)22-36(51)48-14-11-27(12-15-48)28-5-8-31(33(40)19-28)26(3)43-24-49(41)17-18-50/h5-11,19-21,24-25,50H,3,12-18,22-23,41H2,1-2,4H3,(H,44,52)(H,45,46)/b43-24+/t39-/m0/s1.
What are the key properties of (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 739.85 g/mol, XLogP of 4.06, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[4-[1-[[amino(2-hydroxyethyl)amino]methylideneamino]ethenyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 89101679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).