2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C51H46F8N12O4 — CID 87691350

IUPAC2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OCC2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1.O=C(Nc1ccc(C(F)(F)F)c(OCC2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H23F5N6O2.C25H23F3N6O2/c27-25(28,26(29,30)31)20-8-7-17(12-22(20)39-14-18-3-1-9-32-18)36-24(38)19-4-2-10-33-23(19)35-16-6-5-15-13-34-37-21(15)11-16;26-25(27,28)20-8-7-17(12-22(20)36-14-18-3-1-9-29-18)33-24(35)19-4-2-10-30-23(19)32-16-6-5-15-13-31-34-21(15)11-16/h2,4-8,10-13,18,32H,1,3,9,14H2,(H,33,35)(H,34,37)(H,36,38);2,4-8,10-13,18,29H,1,3,9,14H2,(H,30,32)(H,31,34)(H,33,35)
InChIKeyLONSBDMQKTUUGH-UHFFFAOYSA-N
MW1042.99 g/mol
LogP10.84
Rot. Bonds15

About 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 87691350) has the molecular formula C51H46F8N12O4 and a molecular weight of 1042.99 g/mol. Its IUPAC name is 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID87691350
Molecular FormulaC51H46F8N12O4
Molecular Weight1042.99 g/mol
Exact Mass1042.36
IUPAC Name2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OCC2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1.O=C(Nc1ccc(C(F)(F)F)c(OCC2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H23F5N6O2.C25H23F3N6O2/c27-25(28,26(29,30)31)20-8-7-17(12-22(20)39-14-18-3-1-9-32-18)36-24(38)19-4-2-10-33-23(19)35-16-6-5-15-13-34-37-21(15)11-16;26-25(27,28)20-8-7-17(12-22(20)36-14-18-3-1-9-29-18)33-24(35)19-4-2-10-30-23(19)32-16-6-5-15-13-31-34-21(15)11-16/h2,4-8,10-13,18,32H,1,3,9,14H2,(H,33,35)(H,34,37)(H,36,38);2,4-8,10-13,18,29H,1,3,9,14H2,(H,30,32)(H,31,34)(H,33,35)
InChIKeyLONSBDMQKTUUGH-UHFFFAOYSA-N
XLogP10.84
TPSA207.92 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001042.99
LogP ≤ 510.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 87691350) is 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OCC2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1.O=C(Nc1ccc(C(F)(F)F)c(OCC2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LONSBDMQKTUUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O2.C25H23F3N6O2/c27-25(28,26(29,30)31)20-8-7-17(12-22(20)39-14-18-3-1-9-32-18)36-24(38)19-4-2-10-33-23(19)35-16-6-5-15-13-34-37-21(15)11-16;26-25(27,28)20-8-7-17(12-22(20)36-14-18-3-1-9-29-18)33-24(35)19-4-2-10-30-23(19)32-16-6-5-15-13-31-34-21(15)11-16/h2,4-8,10-13,18,32H,1,3,9,14H2,(H,33,35)(H,34,37)(H,36,38);2,4-8,10-13,18,29H,1,3,9,14H2,(H,30,32)(H,31,34)(H,33,35).
What are the key properties of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 1042.99 g/mol, XLogP of 10.84, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(pyrrolidin-2-ylmethoxy)phenyl]pyridine-3-carboxamide;2-(1H-indazol-6-ylamino)-N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87691350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).