3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C30H35FN6O2 — CID 177353133

IUPAC3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCNc1ccn(-c2ccnc(C)c2/C=C(\C)CN2CC=C(c3c(N)cc(C(=O)N(C)C)cc3F)CC2)c(=O)c1
InChIInChI=1S/C30H35FN6O2/c1-19(14-24-20(2)34-10-6-27(24)37-13-9-23(33-3)17-28(37)38)18-36-11-7-21(8-12-36)29-25(31)15-22(16-26(29)32)30(39)35(4)5/h6-7,9-10,13-17,33H,8,11-12,18,32H2,1-5H3/b19-14+
InChIKeyFTXTVUAYXAEWOU-XMHGGMMESA-N
MW530.65 g/mol
LogP4.20
Rot. Bonds7

About 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177353133) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
PubChem CID177353133
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCNc1ccn(-c2ccnc(C)c2/C=C(\C)CN2CC=C(c3c(N)cc(C(=O)N(C)C)cc3F)CC2)c(=O)c1
InChIInChI=1S/C30H35FN6O2/c1-19(14-24-20(2)34-10-6-27(24)37-13-9-23(33-3)17-28(37)38)18-36-11-7-21(8-12-36)29-25(31)15-22(16-26(29)32)30(39)35(4)5/h6-7,9-10,13-17,33H,8,11-12,18,32H2,1-5H3/b19-14+
InChIKeyFTXTVUAYXAEWOU-XMHGGMMESA-N
XLogP4.20
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The IUPAC name of 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177353133) is 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.
What is the SMILES notation for 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The canonical SMILES for 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CNc1ccn(-c2ccnc(C)c2/C=C(\C)CN2CC=C(c3c(N)cc(C(=O)N(C)C)cc3F)CC2)c(=O)c1.
What is the InChIKey of 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The InChIKey is FTXTVUAYXAEWOU-XMHGGMMESA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-19(14-24-20(2)34-10-6-27(24)37-13-9-23(33-3)17-28(37)38)18-36-11-7-21(8-12-36)29-25(31)15-22(16-26(29)32)30(39)35(4)5/h6-7,9-10,13-17,33H,8,11-12,18,32H2,1-5H3/b19-14+.
What are the key properties of 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 530.65 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177353133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).