3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal

C28H37F2N7O2 — CID 139398542

IUPAC3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal
SMILES[H]/N=C(\C1=C(NC(CC=O)CCNC)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O2/c1-18(39)36-11-7-25(34-21(8-12-38)6-9-32-2)24(17-36)28(31)37-10-4-5-19-13-22(20-15-33-35(3)16-20)23(27(29)30)14-26(19)37/h12-16,21,27,31-32,34H,4-11,17H2,1-3H3/b31-28+
InChIKeyBWPYKIABGQXIET-CCFHIKDMSA-N
MW541.65 g/mol
LogP3.42
Rot. Bonds10

About 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal

3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal (PubChem CID 139398542) has the molecular formula C28H37F2N7O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal.

Molecular Properties

Compound Name3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal
PubChem CID139398542
Molecular FormulaC28H37F2N7O2
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Name3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal
SMILES[H]/N=C(\C1=C(NC(CC=O)CCNC)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O2/c1-18(39)36-11-7-25(34-21(8-12-38)6-9-32-2)24(17-36)28(31)37-10-4-5-19-13-22(20-15-33-35(3)16-20)23(27(29)30)14-26(19)37/h12-16,21,27,31-32,34H,4-11,17H2,1-3H3/b31-28+
InChIKeyBWPYKIABGQXIET-CCFHIKDMSA-N
XLogP3.42
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

racemic 4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-2-one
CID 121365362
(4S)-4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-2-one
CID 121365383
(4R)-4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-2-one
CID 121365459
N-cyclohexyl-2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[1-(methylamino)ethenyl]aniline
CID 132181458
(3S)-N-[[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-methylphenyl]methyl]-N,3-dimethylpentanamide
CID 132181769
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)benzamide
CID 132181882
4-(cyclohexylamino)-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 137161567
1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 137161599
ethyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylate
CID 137250389
N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine
CID 137250390
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxamide
CID 137250392
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid
CID 137250393

Frequently Asked Questions

What is the IUPAC name of 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal?
The IUPAC name of 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal (CID 139398542) is 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal.
What is the SMILES notation for 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal?
The canonical SMILES for 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal is [H]/N=C(\C1=C(NC(CC=O)CCNC)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal?
The InChIKey is BWPYKIABGQXIET-CCFHIKDMSA-N. The full InChI is InChI=1S/C28H37F2N7O2/c1-18(39)36-11-7-25(34-21(8-12-38)6-9-32-2)24(17-36)28(31)37-10-4-5-19-13-22(20-15-33-35(3)16-20)23(27(29)30)14-26(19)37/h12-16,21,27,31-32,34H,4-11,17H2,1-3H3/b31-28+.
What are the key properties of 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal?
3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal has a molecular weight of 541.65 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-5-(methylamino)pentanal is sourced from PubChem (CID 139398542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).