N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide

C30H31F2N7O2 — CID 67455334

IUPACN-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N7O2/c1-18(19-10-12-23(31)13-11-19)34-28-22(16-33-27(40)17-39(2)30(41)21-6-4-3-5-7-21)14-24(32)29(36-28)35-26-15-25(37-38-26)20-8-9-20/h3-7,10-15,18,20H,8-9,16-17H2,1-2H3,(H,33,40)(H3,34,35,36,37,38)
InChIKeyQHSRWMZMABPSNM-UHFFFAOYSA-N
MW559.62 g/mol
LogP5.27
Rot. Bonds11

About N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide

N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide (PubChem CID 67455334) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide
PubChem CID67455334
Molecular FormulaC30H31F2N7O2
Molecular Weight559.62 g/mol
Exact Mass559.25
IUPAC NameN-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N7O2/c1-18(19-10-12-23(31)13-11-19)34-28-22(16-33-27(40)17-39(2)30(41)21-6-4-3-5-7-21)14-24(32)29(36-28)35-26-15-25(37-38-26)20-8-9-20/h3-7,10-15,18,20H,8-9,16-17H2,1-2H3,(H,33,40)(H3,34,35,36,37,38)
InChIKeyQHSRWMZMABPSNM-UHFFFAOYSA-N
XLogP5.27
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide (CID 67455334) is N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide is CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is QHSRWMZMABPSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-18(19-10-12-23(31)13-11-19)34-28-22(16-33-27(40)17-39(2)30(41)21-6-4-3-5-7-21)14-24(32)29(36-28)35-26-15-25(37-38-26)20-8-9-20/h3-7,10-15,18,20H,8-9,16-17H2,1-2H3,(H,33,40)(H3,34,35,36,37,38).
What are the key properties of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide?
N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 559.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methylamino]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 67455334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).