N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide

C31H35FN6O3 — CID 175087527

IUPACN-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)C3)c(F)c2)cc1C#Cc1ccc(NC(=O)NCCO)nc1
InChIInChI=1S/C31H35FN6O3/c1-21-4-7-24(16-23(21)8-5-22-6-11-29(34-18-22)36-31(41)33-13-15-39)30(40)35-26-10-9-25(28(32)17-26)19-38-14-12-27(20-38)37(2)3/h4,6-7,9-11,16-18,27,39H,12-15,19-20H2,1-3H3,(H,35,40)(H2,33,34,36,41)
InChIKeyKQOCZBLEMBHMDH-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.43
Rot. Bonds8

About N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide

N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide (PubChem CID 175087527) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
PubChem CID175087527
Molecular FormulaC31H35FN6O3
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC NameN-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)C3)c(F)c2)cc1C#Cc1ccc(NC(=O)NCCO)nc1
InChIInChI=1S/C31H35FN6O3/c1-21-4-7-24(16-23(21)8-5-22-6-11-29(34-18-22)36-31(41)33-13-15-39)30(40)35-26-10-9-25(28(32)17-26)19-38-14-12-27(20-38)37(2)3/h4,6-7,9-11,16-18,27,39H,12-15,19-20H2,1-3H3,(H,35,40)(H2,33,34,36,41)
InChIKeyKQOCZBLEMBHMDH-UHFFFAOYSA-N
XLogP3.43
TPSA109.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide (CID 175087527) is N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)C3)c(F)c2)cc1C#Cc1ccc(NC(=O)NCCO)nc1.
What is the InChIKey of N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?
The InChIKey is KQOCZBLEMBHMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-21-4-7-24(16-23(21)8-5-22-6-11-29(34-18-22)36-31(41)33-13-15-39)30(40)35-26-10-9-25(28(32)17-26)19-38-14-12-27(20-38)37(2)3/h4,6-7,9-11,16-18,27,39H,12-15,19-20H2,1-3H3,(H,35,40)(H2,33,34,36,41).
What are the key properties of N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?
N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide has a molecular weight of 558.66 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 175087527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).