(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C26H21F2N7O — CID 137387243

IUPAC(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(F)(F)C1
InChIInChI=1S/C26H21F2N7O/c27-26(28)8-10-35(15-26)25(36)22-11-17-1-2-18(12-21(17)33-22)24-29-9-7-23(34-24)32-20-5-3-16(4-6-20)19-13-30-31-14-19/h1-7,9,11-14,33H,8,10,15H2,(H,30,31)(H,29,32,34)
InChIKeyVDNSCMUSKRBVAA-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.24
Rot. Bonds5

About (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387243) has the molecular formula C26H21F2N7O and a molecular weight of 485.50 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387243
Molecular FormulaC26H21F2N7O
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(F)(F)C1
InChIInChI=1S/C26H21F2N7O/c27-26(28)8-10-35(15-26)25(36)22-11-17-1-2-18(12-21(17)33-22)24-29-9-7-23(34-24)32-20-5-3-16(4-6-20)19-13-30-31-14-19/h1-7,9,11-14,33H,8,10,15H2,(H,30,31)(H,29,32,34)
InChIKeyVDNSCMUSKRBVAA-UHFFFAOYSA-N
XLogP5.24
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387243) is (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is VDNSCMUSKRBVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O/c27-26(28)8-10-35(15-26)25(36)22-11-17-1-2-18(12-21(17)33-22)24-29-9-7-23(34-24)32-20-5-3-16(4-6-20)19-13-30-31-14-19/h1-7,9,11-14,33H,8,10,15H2,(H,30,31)(H,29,32,34).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 485.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).