1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C29H35F2N5O4 — CID 10209610

IUPAC1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCc2ccn[nH]2)c1
InChIInChI=1S/C29H35F2N5O4/c1-3-9-36(10-4-2)29(40)21-15-19(27(32)38)14-20(16-21)28(39)34-25(13-18-11-22(30)17-23(31)12-18)26(37)6-5-24-7-8-33-35-24/h7-8,11-12,14-17,25-26,37H,3-6,9-10,13H2,1-2H3,(H2,32,38)(H,33,35)(H,34,39)
InChIKeySITZWZHELNIVNP-UHFFFAOYSA-N
MW555.63 g/mol
LogP3.38
Rot. Bonds14

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 10209610) has the molecular formula C29H35F2N5O4 and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID10209610
Molecular FormulaC29H35F2N5O4
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCc2ccn[nH]2)c1
InChIInChI=1S/C29H35F2N5O4/c1-3-9-36(10-4-2)29(40)21-15-19(27(32)38)14-20(16-21)28(39)34-25(13-18-11-22(30)17-23(31)12-18)26(37)6-5-24-7-8-33-35-24/h7-8,11-12,14-17,25-26,37H,3-6,9-10,13H2,1-2H3,(H2,32,38)(H,33,35)(H,34,39)
InChIKeySITZWZHELNIVNP-UHFFFAOYSA-N
XLogP3.38
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 10209610) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CCc2ccn[nH]2)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is SITZWZHELNIVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4/c1-3-9-36(10-4-2)29(40)21-15-19(27(32)38)14-20(16-21)28(39)34-25(13-18-11-22(30)17-23(31)12-18)26(37)6-5-24-7-8-33-35-24/h7-8,11-12,14-17,25-26,37H,3-6,9-10,13H2,1-2H3,(H2,32,38)(H,33,35)(H,34,39).
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 555.63 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 10209610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).