2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

C27H29F2N5O4S — CID 158316063

IUPAC2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(Cc2cc3n(n2)CCOC3)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C27H29F2N5O4S/c1-39(35,36)25-10-16(24-4-2-3-8-38-24)5-6-20(25)31-21-13-17(30-22-14-23(27(28)29)32-26(21)22)11-18-12-19-15-37-9-7-34(19)33-18/h5-6,10,12-13,24,27H,2-4,7-9,11,14-15H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyGOGUKECXOSQTJU-DEOSSOPVSA-N
MW557.62 g/mol
LogP4.68
Rot. Bonds7

About 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (PubChem CID 158316063) has the molecular formula C27H29F2N5O4S and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
PubChem CID158316063
Molecular FormulaC27H29F2N5O4S
Molecular Weight557.62 g/mol
Exact Mass557.19
IUPAC Name2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(Cc2cc3n(n2)CCOC3)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C27H29F2N5O4S/c1-39(35,36)25-10-16(24-4-2-3-8-38-24)5-6-20(25)31-21-13-17(30-22-14-23(27(28)29)32-26(21)22)11-18-12-19-15-37-9-7-34(19)33-18/h5-6,10,12-13,24,27H,2-4,7-9,11,14-15H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyGOGUKECXOSQTJU-DEOSSOPVSA-N
XLogP4.68
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The IUPAC name of 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (CID 158316063) is 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is CS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(Cc2cc3n(n2)CCOC3)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The InChIKey is GOGUKECXOSQTJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29F2N5O4S/c1-39(35,36)25-10-16(24-4-2-3-8-38-24)5-6-20(25)31-21-13-17(30-22-14-23(27(28)29)32-26(21)22)11-18-12-19-15-37-9-7-34(19)33-18/h5-6,10,12-13,24,27H,2-4,7-9,11,14-15H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 557.62 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 158316063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).