2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide

C26H23F5N6O2 — CID 10165969

IUPAC2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H23F5N6O2/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/h2,4-8,10-13,18,32H,1,3,9,14H2,(H,33,35)(H,34,37)(H,36,38)/t18-/m0/s1
InChIKeySXLRBECNMWOJCL-SFHVURJKSA-N
MW546.50 g/mol
LogP5.74
Rot. Bonds8

About 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide

2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide (PubChem CID 10165969) has the molecular formula C26H23F5N6O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
PubChem CID10165969
Molecular FormulaC26H23F5N6O2
Molecular Weight546.50 g/mol
Exact Mass546.18
IUPAC Name2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H23F5N6O2/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/h2,4-8,10-13,18,32H,1,3,9,14H2,(H,33,35)(H,34,37)(H,36,38)/t18-/m0/s1
InChIKeySXLRBECNMWOJCL-SFHVURJKSA-N
XLogP5.74
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide (CID 10165969) is 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
The InChIKey is SXLRBECNMWOJCL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23F5N6O2/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/h2,4-8,10-13,18,32H,1,3,9,14H2,(H,33,35)(H,34,37)(H,36,38)/t18-/m0/s1.
What are the key properties of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide has a molecular weight of 546.50 g/mol, XLogP of 5.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10165969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).