9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C34H37F2N5O3 — CID 170963000

IUPAC9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)C1CCC(C(=O)N[C@H](C)c2cc3cnccc3[nH]2)N1C(=O)CNC=O.Cc1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C20H27N5O3.C14H10F2/c1-12(2)17-4-5-18(25(17)19(27)10-22-11-26)20(28)23-13(3)16-8-14-9-21-7-6-15(14)24-16;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14(13,15)16/h6-9,11-13,17-18,24H,4-5,10H2,1-3H3,(H,22,26)(H,23,28);2-8H,1H3/t13-,17?,18?;/m1./s1
InChIKeyBTAMFFWTYLKTHL-XWXHKVRUSA-N
MW601.70 g/mol
LogP5.62
Rot. Bonds7

About 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170963000) has the molecular formula C34H37F2N5O3 and a molecular weight of 601.70 g/mol. Its IUPAC name is 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID170963000
Molecular FormulaC34H37F2N5O3
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)C1CCC(C(=O)N[C@H](C)c2cc3cnccc3[nH]2)N1C(=O)CNC=O.Cc1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C20H27N5O3.C14H10F2/c1-12(2)17-4-5-18(25(17)19(27)10-22-11-26)20(28)23-13(3)16-8-14-9-21-7-6-15(14)24-16;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14(13,15)16/h6-9,11-13,17-18,24H,4-5,10H2,1-3H3,(H,22,26)(H,23,28);2-8H,1H3/t13-,17?,18?;/m1./s1
InChIKeyBTAMFFWTYLKTHL-XWXHKVRUSA-N
XLogP5.62
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 170963000) is 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is CC(C)C1CCC(C(=O)N[C@H](C)c2cc3cnccc3[nH]2)N1C(=O)CNC=O.Cc1ccc2c(c1)-c1ccccc1C2(F)F.
What is the InChIKey of 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is BTAMFFWTYLKTHL-XWXHKVRUSA-N. The full InChI is InChI=1S/C20H27N5O3.C14H10F2/c1-12(2)17-4-5-18(25(17)19(27)10-22-11-26)20(28)23-13(3)16-8-14-9-21-7-6-15(14)24-16;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14(13,15)16/h6-9,11-13,17-18,24H,4-5,10H2,1-3H3,(H,22,26)(H,23,28);2-8H,1H3/t13-,17?,18?;/m1./s1.
What are the key properties of 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-3-methylfluorene;1-(2-formamidoacetyl)-5-propan-2-yl-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170963000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).