N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C31H33F3N6O3 — CID 138377598

IUPACN-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(CC(=O)Nc4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H33F3N6O3/c1-39-12-14-40(15-13-39)19-23-7-6-22(17-26(23)31(32,33)34)30(43)37-24-8-2-20(3-9-24)16-28(41)36-25-10-11-27(35-18-25)38-29(42)21-4-5-21/h2-3,6-11,17-18,21H,4-5,12-16,19H2,1H3,(H,36,41)(H,37,43)(H,35,38,42)
InChIKeyRBWVZGKOJYNSAN-UHFFFAOYSA-N
MW594.64 g/mol
LogP4.63
Rot. Bonds9

About N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 138377598) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID138377598
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC NameN-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(CC(=O)Nc4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H33F3N6O3/c1-39-12-14-40(15-13-39)19-23-7-6-22(17-26(23)31(32,33)34)30(43)37-24-8-2-20(3-9-24)16-28(41)36-25-10-11-27(35-18-25)38-29(42)21-4-5-21/h2-3,6-11,17-18,21H,4-5,12-16,19H2,1H3,(H,36,41)(H,37,43)(H,35,38,42)
InChIKeyRBWVZGKOJYNSAN-UHFFFAOYSA-N
XLogP4.63
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 138377598) is N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ccc(CC(=O)Nc4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RBWVZGKOJYNSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-39-12-14-40(15-13-39)19-23-7-6-22(17-26(23)31(32,33)34)30(43)37-24-8-2-20(3-9-24)16-28(41)36-25-10-11-27(35-18-25)38-29(42)21-4-5-21/h2-3,6-11,17-18,21H,4-5,12-16,19H2,1H3,(H,36,41)(H,37,43)(H,35,38,42).
What are the key properties of N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.64 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138377598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).