5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide

C21H25F2N5O5 — CID 165422034

IUPAC5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cc(C(F)F)[nH]n1)CCCCNC2=O
InChIInChI=1S/C21H25F2N5O5/c1-32-12-5-6-13-17(10-12)33-9-8-25-20(30)14(4-2-3-7-24-19(13)29)26-21(31)16-11-15(18(22)23)27-28-16/h5-6,10-11,14,18H,2-4,7-9H2,1H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)/t14-/m0/s1
InChIKeyBPDYTEDBPSTFKG-AWEZNQCLSA-N
MW465.46 g/mol
LogP1.56
Rot. Bonds4

About 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide

5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide (PubChem CID 165422034) has the molecular formula C21H25F2N5O5 and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide
PubChem CID165422034
Molecular FormulaC21H25F2N5O5
Molecular Weight465.46 g/mol
Exact Mass465.18
IUPAC Name5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cc(C(F)F)[nH]n1)CCCCNC2=O
InChIInChI=1S/C21H25F2N5O5/c1-32-12-5-6-13-17(10-12)33-9-8-25-20(30)14(4-2-3-7-24-19(13)29)26-21(31)16-11-15(18(22)23)27-28-16/h5-6,10-11,14,18H,2-4,7-9H2,1H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)/t14-/m0/s1
InChIKeyBPDYTEDBPSTFKG-AWEZNQCLSA-N
XLogP1.56
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide (CID 165422034) is 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cc(C(F)F)[nH]n1)CCCCNC2=O.
What is the InChIKey of 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is BPDYTEDBPSTFKG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F2N5O5/c1-32-12-5-6-13-17(10-12)33-9-8-25-20(30)14(4-2-3-7-24-19(13)29)26-21(31)16-11-15(18(22)23)27-28-16/h5-6,10-11,14,18H,2-4,7-9H2,1H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)/t14-/m0/s1.
What are the key properties of 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide?
5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 165422034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).