N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide

C26H29F2N5O3 — CID 171674481

IUPACN-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCC(F)(F)C(=O)N1Cc2[nH]nc(C(=O)NCC(O)CN(Cc3ccccc3)Cc3ccccc3)c2C1
InChIInChI=1S/C26H29F2N5O3/c1-26(27,28)25(36)33-16-21-22(17-33)30-31-23(21)24(35)29-12-20(34)15-32(13-18-8-4-2-5-9-18)14-19-10-6-3-7-11-19/h2-11,20,34H,12-17H2,1H3,(H,29,35)(H,30,31)
InChIKeyQBBVWXMXCHFVSO-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.70
Rot. Bonds10

About N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide

N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide (PubChem CID 171674481) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
PubChem CID171674481
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCC(F)(F)C(=O)N1Cc2[nH]nc(C(=O)NCC(O)CN(Cc3ccccc3)Cc3ccccc3)c2C1
InChIInChI=1S/C26H29F2N5O3/c1-26(27,28)25(36)33-16-21-22(17-33)30-31-23(21)24(35)29-12-20(34)15-32(13-18-8-4-2-5-9-18)14-19-10-6-3-7-11-19/h2-11,20,34H,12-17H2,1H3,(H,29,35)(H,30,31)
InChIKeyQBBVWXMXCHFVSO-UHFFFAOYSA-N
XLogP2.70
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide (CID 171674481) is N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide is CC(F)(F)C(=O)N1Cc2[nH]nc(C(=O)NCC(O)CN(Cc3ccccc3)Cc3ccccc3)c2C1.
What is the InChIKey of N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The InChIKey is QBBVWXMXCHFVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-26(27,28)25(36)33-16-21-22(17-33)30-31-23(21)24(35)29-12-20(34)15-32(13-18-8-4-2-5-9-18)14-19-10-6-3-7-11-19/h2-11,20,34H,12-17H2,1H3,(H,29,35)(H,30,31).
What are the key properties of N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibenzylamino)-2-hydroxypropyl]-5-(2,2-difluoropropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 171674481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).